| Package Name | Access | Summary | Updated |
|---|---|---|---|
| pymace | public | MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing. | 2025-08-07 |
| pysidt | public | PySIDT a software for training and running inference on subgraph isomorphic decision trees (SIDTs) | 2025-08-02 |
| lpsolve55 | public | Linear Program Solver, Python Interface to lpsolve | 2025-03-25 |
| pynta | public | An automated workflow code to enable the calculation of thermochemistry and rate coefficients for reactions involving metallic surfaces. | 2025-03-25 |
| sella | public | A Python software package for saddle point optimization and minimization of atomic systems. | 2025-03-25 |
| rmgmolecule | public | A cheminformatics program for reaction generation | 2025-03-25 |
| acat | public | Alloy Catalysis Automated Toolkit | 2025-03-25 |
| pyrdl | public | RingDecomposerLib for calculation of Unique Ring Families (URFs) and other cycle bases (Relevant Cycles (RC), Smallest Set of Smallest Rings (SSSR)). | 2025-03-25 |
| molecule | public | A cheminformatics program for reaction generation | 2025-03-25 |
| rmg | public | A program for automatically generating kinetic models of chemical reaction mechanisms. | 2025-03-25 |
| rmgdatabase | public | Database for RMG: a program for automatically generating kinetic models of chemical reaction mechanisms. | 2025-03-25 |
| pyjulia | public | python interface to julia | 2025-03-25 |
| julia | public | julia from julialang | 2025-03-25 |
| pyrms | public | python interface to ReactionMechanismSimulator | 2025-03-25 |
| diffeqpy | public | python interface to julia DifferentialEquations | 2025-03-25 |
| h5py | public | Read and write HDF5 files from Python. | 2025-03-25 |
| periodictable | public | Extensible periodic table for python | 2025-03-25 |
| cclib | public | Parsers and algorithms for computational chemistry logfiles | 2025-03-25 |
| urllib3 | public | HTTP library with thread-safe connection pooling, file post, and more. | 2025-03-25 |
| torchvision-cpu | public | image and video datasets and models for torch deep learning | 2025-03-25 |
| tensorboardx | public | tensorboard for pytorch | 2025-03-25 |
| requests | public | Requests is an elegant and simple HTTP library for Python, built with ♥. | 2025-03-25 |
| rdkit | None | No Summary | 2025-03-25 |
| pytorch-cpu | public | PyTorch is an optimized tensor library for deep learning using GPUs and CPUs. | 2025-03-25 |
| python_abi | public | Metapackage to select python implementation | 2025-03-25 |
