Apps 130

130 packaged capabilities across 7 types. Apps provide the deterministic tools that skills orchestrate — HPC engines, machine-learned models, datasets, lab apps, connectors, and cloud providers.

HPC Engine 41

Containerized simulation engines — force fields, QM, and MD, ready to run.

AiZynthFinder

AI-driven retrosynthetic route planning tool for computer-aided synthesis using Monte Carlo tree search and deep...

MIT (Free) Free

AmberTools

Force field parameterization and MD preparation suite. Includes antechamber (GAFF/GAFF2), tleap (system building),...

GPL-2.0 Free

ASE

A set of tools for setting up, manipulating, running, visualizing, and analyzing atomistic simulations. It...

LGPL-2.1 (Free) Free

BoFire

A Bayesian optimization framework designed for experimental design in chemistry and materials science. It optimizes...

Apache-2.0 (Free) Free

BOSS

Molecular modeling for MM, Metropolis Monte Carlo simulations, and semiempirical quantum mechanics to study organic...

Academic free / commercial required (Partial) Free

CalculiX

Open-source 3D structural finite element program for linear and non-linear stress analysis, dynamic analysis, and...

GPL-2.0 (Free) Free

charmm

Chemistry at HARvard Macromolecular Mechanics - molecular dynamics simulation

Academic/Non-profit (free with registration)

Code_Saturne

Open-source CFD software developed by EDF for solving Navier-Stokes equations in 2D/3D flows. Handles...

GPL-2.0 (Free) Free

CP2K

Quantum chemistry and solid state physics software. Supports DFT, GPW/GAPW methods, geometry optimization, cell...

GPL-2.0 Free

DWSIM

Open-source CAPE-OPEN compliant chemical process simulator for steady-state and dynamic simulations. Supports flash...

GPL-3.0 (Free) Free

GAMESS

General Atomic and Molecular Electronic Structure System. Ab initio quantum chemistry package supporting HF, DFT,...

Proprietary Academic License

GROMACS

GROMACS is a versatile package for molecular dynamics simulations, particularly optimized for simulations of...

LGPL-2.1

GSAS-II

Auto-indexing and Rietveld refinement of powder X-ray and neutron diffraction patterns. Indexes patterns into ranked...

BSD-3-Clause (Free) Free

LAMMPS

Large-scale Atomic/Molecular Massively Parallel Simulator - a molecular dynamics engine for scalable simulations of...

GPL-2.0 Free

LigParGen

Program for generating OPLS-AA/1.14*CM1A force field parameters for organic ligands. It creates topology files...

Apache-2.0 (Free) Free

MatterGen

Diffusion-model generation of novel inorganic crystal structures. Supports unconditional and property-conditioned...

MIT (Free) Free

MDAnalysis

Program to analyze trajectories from molecular dynamics simulations. It supports many file formats (CHARMM, DL_POLY,...

GPL-2.0 (Free) Free

MDynaMix

General purpose molecular dynamics simulation package for molecular liquids, solutions, and interfaces. Supports...

GPL-2.0 (Free) Free

MOPAC

A semi-empirical quantum chemistry program based on the NDDO approximation. It performs rapid electronic structure...

Apache-2.0 (Free) Free

Multiwfn

A wavefunction analysis program. It calculates real space functions, performing population analysis, orbital...

Freeware (Free) Free

NAMD

Parallel molecular dynamics for large biomolecular systems. Supports CHARMM, AMBER, OPLS force fields with GPU acceleration.

UIUC-NAMD Free

NWChem

Scalable computational chemistry software for HF, DFT, MP2, and coupled cluster calculations. MPI-parallel for...

ECL-2.0 Free

Open Babel

A chemical toolbox designed to speak the many languages of chemical data. It converts between file formats (SMILES,...

GPL-2.0 (Free) Free

OpenFOAM

A computational fluid dynamics (CFD) toolbox for complex fluid flows including incompressible and compressible flow,...

GPL-3.0 (Free) Free

OpenMM

High-performance molecular dynamics toolkit for simulating biomolecules. Supports energy minimization, NVT/NPT...

MIT Free

OpenModelica

Simulation environment based on the Modelica language, for industrial and academic use in developing complex...

OSMC Public License (Free) Free

OpenQBMM

A solver suite for polydisperse multiphase flows using Quadrature-Based Moment Methods (QBMM). Requires OpenFOAM as...

GPL-3.0 (Free) Free

ORCA

A versatile quantum chemistry program supporting DFT, ab initio, and semi-empirical methods. ORCA enables accurate...

Academic free / commercial license (Partial) Free

Packmol

Creates initial configurations for molecular dynamics simulations by packing molecules into defined regions (boxes,...

MIT Free

Paramus Math

Sensitivity analysis and data exploration via SALib: Sobol indices, Morris screening, FAST, and Delta-MIM. Includes...

MIT (Free) Free

ParaView

Scientific visualization and rendering of simulation results. Headless server-side rendering of meshes and fields...

BSD-3-Clause (Free) Free

PrexSyn

A synthesizability-constrained generative molecular design framework using a GPT-style decoder-only transformer....

MIT Academic (Partial) Free

PSI4

A modular quantum chemistry suite supporting HF, DFT, MP2, CC, SAPT, and more.

LGPL-3.0 Free

pyRheo

Linear viscoelasticity modeling with fractional rheology. Fits creep compliance, stress relaxation, small amplitude...

GPL-3.0 (Free) Free

PySCF

A simulation framework for ab initio electronic structure theory. It supports Hartree-Fock, DFT, Coupled Cluster...

Apache-2.0 (Free) Free

Reaktoro

Modeling complex chemically reactive systems governed by chemical equilibrium, kinetics, or a combination. Efficient...

LGPL-2.1 (Free) Free

RMG

An automatic chemical reaction mechanism generator that constructs kinetic models composed of elementary chemical...

MIT (Free) Free

SMOL

Cluster-expansion fitting for configurational thermodynamics on lattices. Fits effective cluster interactions from...

BSD-modified (Free) Free

Soar

A cognitive architecture for developing systems that exhibit general intelligent behavior. Soar integrates...

BSD-3-Clause (Free) Free

Tinker

A package for molecular mechanics and dynamics, known for its support of advanced polarizable force fields (AMOEBA)....

Tinker License - academic free (Partial) Free

xTB

A semi-empirical quantum chemical program suite developed by the Grimme group. It performs fast and accurate...

LGPL-3.0 (Free) Free

AI Model 28

Machine-learned potentials and property predictors at near-DFT accuracy.

AIMNet2 Neural Network Potential

High-accuracy neural network potential for organic and elemental-organic molecules. Supports neutral and charged...

MIT Free

MACE Foundation Models

The MACE (Message Passing with Atomic Cluster Expansion) family of universal foundation models for atomistic...

MIT Free

MACE-MatPES-PBE-0

Foundation model trained on the MatPES database using PBE functional with D3 dispersion correction. Optimized for...

MIT Free

MACE-MatPES-r2SCAN-0

Foundation model trained on the MatPES database using the r2SCAN meta-GGA functional. Provides improved accuracy...

MIT Free

MACE-MP-0 Materials Project Foundation Model

Universal foundation model trained on the Materials Project trajectory dataset (MPTrj). Covers 89 elements with...

MIT Free

MACE-MPA-0 Multi-fidelity Pretrained Atomistic

Multi-fidelity pretrained atomistic model covering all 118 elements. Trained on diverse materials databases with...

MIT Free

MACE-OFF-23 Organic Force Field

Specialized foundation model for organic molecules and molecular crystals. Trained on SPICE and custom organic...

MIT Free

MACE-OMAT-0 OpenMat Foundation Model

Foundation model trained on the OpenMat corpus covering all 118 elements. Designed for broad materials discovery and...

MIT Free

mattersim

MatterSim - Deep Learning Atomistic Model Across Elements, Temperatures and Pressures

MIT

MatterSim 1M

MatterSim 1M parameter foundation model for atomistic simulations. A deep learning interatomic potential trained...

MIT Free

MatterSim 5M

MatterSim 5M parameter foundation model for atomistic simulations. A deep learning interatomic potential trained...

MIT Free

ORB Models

Orbital Materials pretrained neural network potentials for atomic simulations. State-of-the-art machine learning...

MIT Free

ORB v3 Conservative 20 MPA

Fast neural network potential for broader chemistry with 20Å cutoff. Conservative mode trained on MPTraj +...

Apache-2.0 Free

ORB v3 Conservative 20 OMAT

Fast neural network potential for inorganic materials with 20Å cutoff. Conservative mode balances accuracy and...

Apache-2.0 Free

ORB v3 Conservative Inf MPA

Neural network potential for broader chemistry applications. Conservative mode with unlimited neighbors trained on...

Apache-2.0 Free

ORB v3 Conservative Inf OMAT

Neural network potential for inorganic materials and crystals. Conservative mode with unlimited neighbors provides...

Apache-2.0 Free

ORB v3 Conservative OMol

Neural network potential specialized for organic molecules and small molecular systems. Conservative mode provides...

Apache-2.0 Free

ORB v3 Direct 20 MPA

Maximum speed neural network potential for broader chemistry. Direct force prediction with 20Å cutoff trained on...

Apache-2.0 Free

ORB v3 Direct 20 OMAT

Maximum speed neural network potential for inorganic materials. Direct force prediction with 20Å cutoff provides 4x...

Apache-2.0 Free

ORB v3 Direct Inf MPA

Fast neural network potential for broader chemistry with direct force prediction. 4x faster inference trained on...

Apache-2.0 Free

ORB v3 Direct Inf OMAT

Fast neural network potential for inorganic materials with direct force prediction. 4x faster inference and lower...

Apache-2.0 Free

ORB v3 Direct OMol

Fast neural network potential for organic molecules with direct force prediction. 4x faster inference for small...

Apache-2.0 Free

PolyNC

A unified natural and chemical language model (text-to-text) for predicting polymer properties. Supports multi-task...

Apache-2.0 Free

Polyply

Generates parameters and coordinates for atomistic & coarse-grained polymer MD simulations (force-field and topology...

Apache-2.0 (Free) Free

PolyTAO

A Transformer-Assisted Oriented pretrained model for on-demand polymer generation (conditional generative LLM)....

Apache-2.0 (Free) Free

PolyUniverse

Generates a large-scale polymer library via rule-based polymerization reactions and predicts polymer properties with...

MIT (Free) Free

SMiPoly

Rule-based synthesizable polymer virtual library generator. Classifies small-molecule SMILES into monomer classes...

BSD-3-Clause (Free) Free

TransPolymer

Predicts polymer properties using transformer-based deep learning models trained on polymer structure-property...

MIT Free

LLM 3

Local, self-hosted language models for on-prem reasoning.

DeepSeek R1 8B

Reasoning-focused LLM with strong analytical capabilities for scientific and technical tasks.

MIT Free

FutureHouse Ether0

Scientific research LLM fine-tuned for chemistry, biology, and materials science. Based on Qwen2.5-24B.

Apache-2.0 Free

Llama 3.2:1b

Provides lightweight natural language understanding and generation suitable for embedded and edge devices. Its...

Llama Community License (Partial)

Dataset 16

Curated, citable datasets for training and benchmarking.

a-Si-24 (Synthetic Amorphous Silicon Dataset)

Synthetic dataset of amorphous silicon structures generated via molecular dynamics simulations using melt-quench...

https://opensource.org/licenses/MIT Free

BigSolDB 2.1: Solubility Values for Organic Compounds in Organic Solvents and Water

112,465 experimentally measured solubility values of 1,525 organic compounds in 218 solvents reported in 1,687...

https://creativecommons.org/licenses/by/4.0/ Free

CLP Classification Lists

WORLD DataApp grouping the CLP (EC 1272/2008) classification data: Annex VI Table 3 harmonised classification and...

https://echa.europa.eu/legal-notice Free

Crystallography Open Database (COD)

Open-access collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding...

https://creativecommons.org/publicdomain/zero/1.0/ Free

EC Inventory (Substance Identity)

WORLD DataApp providing ECHA substance identity mapping (CAS EC name + synonyms). Used by the compliance engines to...

https://echa.europa.eu/legal-notice Free

MSR-ACC/TAE25: 77k Coupled Cluster Atomization Energies for Broad Chemical Space

Microsoft Research Accurate Chemistry Collection (MSR-ACC) presents MSR-ACC/TAE25, a dataset of 76,879 accurate...

https://cdla.dev/permissive-2-0/ Free

OMG-Property-Database: Monomer-level Properties for Synthetically Accessible Polymers

Comprehensive database containing monomer-level chemical and physical properties for approximately 12 million...

https://opensource.org/licenses/MIT Free

Open Macromolecular Genome (OMG)

The Open Macromolecular Genome (OMG) is a comprehensive polymer database designed for generative machine learning...

https://opensource.org/licenses/GPL-3.0 Free

PI1M: A Benchmark Database for Polymer Informatics

A benchmark database containing approximately 1 million synthetic polymer structures generated using a generative...

https://opensource.org/licenses/MIT Free

QM9: Quantum Chemistry Structures and Properties of 134 Kilo Molecules

QM9 is a comprehensive quantum chemistry dataset containing computed geometric, energetic, electronic, and...

https://creativecommons.org/licenses/by/4.0/ Free

QM9S Dataset (QM9 Spectra)

The QM9S dataset is an enhanced version of the popular QM9 dataset, containing quantum chemical properties and...

https://creativecommons.org/licenses/by/4.0/ Free

RadonPy Polymer Dataset (PI1070)

Contains molecular-simulation data for 1,070 amorphous polymers, including computed physical properties such as...

https://opensource.org/licenses/BSD-3-Clause Free

REACH Reference Lists

WORLD DataApp grouping the REACH (EC 1907/2006) regulatory lists used for substance screening: SVHC Candidate List,...

https://echa.europa.eu/legal-notice Free

Solvation Free Energies of Anions: From Curated Reference Data to Predictive Models

Comprehensive dataset for predicting physicochemical properties of ionizable solutes including 8,241 experimental...

https://creativecommons.org/licenses/by/4.0/ Free

VipEA: Vertical Ionization Potentials and Electron Affinities Dataset

Computational dataset of vertical ionization potentials (IP) and electron affinities (EA) for polymer copolymers....

https://opensource.org/licenses/MIT Free

VOC Limits (2004/42/EC)

WORLD DataApp holding the Decorative Paints Directive 2004/42/EC VOC limit table (g/L per product subcategory and...

https://eur-lex.europa.eu/content/legal-notice/legal-notice.html Free

Lab App 19

Human-facing lab applications — databases, viewers, and dashboards.

Paramus Batch Tracking

Material genealogy and quality-event orchestration for batch manufacturing. Treats genealogy as a first-class...

MIT (Free) Free

Paramus CAD Viewer

CAD file viewer for 3D models and engineering drawings. Supports STEP, IGES, STL, OBJ, 3MF, and FreeCAD .fcstd files...

MIT (Free) Free

Paramus CDB

Compound Spectra Database for browsing compounds and analytical spectra: NMR (1H, 13C, HSQC, COSY), IR, UV-Vis,...

https://opensource.org/licenses/MIT Free

Paramus ChemSpeed

ChemSpeed automated synthesis and liquid handling platform interface. Edit, validate, and submit XML protocols for...

MIT (Free) Free

Paramus Compliance

REACH / CLP / GHS compliance app. Deterministic engines screen substances and recipes against the REACH and CLP...

https://opensource.org/licenses/MIT Free

Paramus ELN

Electronic Lab Notebook for managing reaction experiments in CMC pharmaceutical development. JSME and Ketcher...

https://opensource.org/licenses/MIT Free

Paramus HKL Viewer

Crystallographic reflection data viewer for .hkl files. Visualize reflection intensity distributions and resolution...

MIT (Free) Free

Paramus Inorganic Viewer

Crystal structure visualization with ASE (.cif, .vasp). Render unit cells, supercells, and atomic structures for...

MIT (Free) Free

Paramus Inventory

Process-scale equipment tracking for CMC pharmaceutical labs. 22 equipment items across 10 categories from...

https://opensource.org/licenses/MIT Free

Paramus Jupyter

Jupyter Notebook 7 (dark theme) for interactive .py and .ipynb editing inside the Paramus workbench. File-handover...

BSD-3-Clause (Free) Free

Paramus OpenChrom

Chromatography and mass spectrometry data analysis via noVNC desktop. Wraps OpenChrom in a Docker container with...

EPL-1.0 (Free) Free

Paramus Opentrons

Opentrons liquid handling robot protocol designer and runner. Author Opentrons protocols (.xml, .s88) and submit...

MIT (Free) Free

Paramus Project Tracker

Science project portfolio and tracking for R&D organizations. Manages projects, experiment series, FTE allocation,...

MIT (Free) Free

Paramus QbD

Quality-by-Design and quality management for pharma (ICH Q8 / Q9 / Q10 / Q11) and oil and gas (API Q1 / Q2, ISO...

MIT (Free) Free

Paramus Reactions

Reaction workflow editor and synthesis route designer. Build multi-step synthesis schemes, edit reaction conditions,...

MIT (Free) Free

Paramus Recipe Library

Reusable synthesis and process recipe management library. Curate, version, and share lab recipes across teams; reuse...

MIT (Free) Free

Paramus Stockroom

Chemical inventory management for reagents, solvents, catalysts, and raw materials across a 20-lab CMC...

https://opensource.org/licenses/MIT Free

Paramus Sustain

Sustainability and environmental regulatory compliance for green chemistry, pharma, and oil and gas. Tracks PMI,...

MIT (Free) Free

Reactor Timeseries

Time series data management for chemical reactor experiments. Supports Systag FlexySys and HiTec Zang reactor...

https://opensource.org/licenses/MIT Free

Connector 14

Bridges to instruments, robots, and enterprise systems.

Arduino (Firmata)

Arduino microcontroller bridge via Firmata protocol over USB serial.

MIT (Free) Free

Camera + YOLO

Real-time camera frame capture with YOLOv8 object detection for lab monitoring and process vision.

AGPL-3.0 (Free for non-commercial) Free

ChemSpeed Synthesizer

ChemSpeed SWING/AUTOSUITE-controlled parallel synthesizer and liquid handling platform.

MIT wrapper; ChemSpeed AUTOSUITE commercial

Generic ERP

Generic ERP connector that reads proprietary recipes, raw-material master records and safety data sheets at runtime...

MIT (Free wrapper) Free

Generic REST

Generic HTTP/HTTPS REST client for any API-accessible device, cloud service or data endpoint.

MIT (Free) Free

Modbus TCP/RTU

Modbus master client for PLCs, sensors and field devices over TCP or RTU serial.

BSD-3-Clause (Free) Free

MQTT Client

MQTT 3.1.1/5.0 publish/subscribe client for sensor networks, SCADA and IoT middleware.

OSI Approved (Free) Free

OPC-UA Client

OPC Unified Architecture client for PLCs, DCS and SCADA systems exposing an OPC-UA server.

MIT (Free) Free

Opentrons Liquid Handler

Opentrons OT-2 and Flex liquid handling robot control via the Opentrons HTTP API.

Apache-2.0 (Free) Free

SAP S/4HANA

SAP S/4HANA material master (Materialstamm), bills of material and PP-PI master recipes read over OData.

MIT (Free wrapper) Free

Siemens S7 + SIMATIC BATCH V7

Siemens S7-300/400/1200/1500 and SIMATIC BATCH V7 recipe integration via python-snap7.

MIT (Free wrapper) Free

Siemens SIMATIC SIPAT (PAT Bridge)

SIMATIC SIPAT process analytical technology bridge: reads analyser spectra over OPC UA, runs a PLS quality model,...

MIT (Free wrapper) Free

SiLA 2 Client

SiLA 2 gRPC/HTTP2 client for SiLA 2-compliant laboratory instruments.

MIT (Free) Free

VISA (GPIB/USB-TMC)

VISA instrument control for GPIB, USB-TMC, RS-232 and LAN-based test and measurement equipment.

MIT (Free) Free

Cloud Provider 9

Registered third-party providers exposing tools to the platform.