Atomistic Software
Tracking citations of atomistic simulation engines
| Project Name | Stars | Downloads | Repos Using This | Packages Using This | Most Recent Commit | Total Releases | Latest Release | Open Issues | License | Language |
|---|---|---|---|---|---|---|---|---|---|---|
| Awesome Python Chemistry | 971 | 4 months ago | 2 | other | ||||||
| A curated list of Python packages related to chemistry | ||||||||||
| Schnetpack | 688 |  | 1 | 3 | 3 months ago | 10 | September 29, 2023 | 3 | other | Python |
| SchNetPack - Deep Neural Networks for Atomistic Systems | ||||||||||
| Best Of Atomistic Machine Learning | 203 | 3 months ago | 29 | cc-by-sa-4.0 | ||||||
| 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎. | ||||||||||
| Molecular Design Toolkit | 131 | 6 years ago | 25 | apache-2.0 | Python | |||||
| Notebook-integrated tools for molecular simulation and visualization | ||||||||||
| Sgdml | 124 | 8 months ago | 10 | mit | Python | |||||
| sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model | ||||||||||
| Iodata | 108 |  | 1 | 5 months ago | 2 | July 06, 2021 | 39 | lgpl-3.0 | Python | |
| Python library for reading, writing, and converting computational chemistry file formats and generating input files. | ||||||||||
| Sharc | 50 | 4 months ago | 22 | gpl-3.0 | Python | |||||
| The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules. | ||||||||||
| Isicle | 49 | 5 months ago | 11 | bsd-3-clause | Python | |||||
| In silico chemical library engine for high-accuracy chemical property prediction | ||||||||||
| Libra Code | 41 | 5 months ago | 4 | gpl-3.0 | Roff | |||||
| Aimnet | 31 | 4 years ago | 3 | mit | Python | |||||
| Atoms In Molecules Neural Network Potential | ||||||||||
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