Tccl Code
Code and scripts for theoretical and computational chemistry, developed in TCCL, Department of Chemistry, Tsinghua University. These scripts read the out put of ADF, CP2K, Dmol3, Gaussian, NWChem, Molpro program.
| Project Name | Stars | Downloads | Repos Using This | Packages Using This | Most Recent Commit | Total Releases | Latest Release | Open Issues | License | Language |
|---|---|---|---|---|---|---|---|---|---|---|
| Quantum | 456 | a year ago | 13 | May 19, 2022 | 21 | other | Jupyter Notebook | |||
| Molpal | 117 | a year ago | 3 | mit | Jupyter Notebook | |||||
| active learning for accelerated high-throughput virtual screening | ||||||||||
| Summit | 92 | 10 months ago | 14 | April 25, 2022 | 6 | mit | Jupyter Notebook | |||
| Optimising chemical reactions using machine learning | ||||||||||
| Pysisyphus | 73 | 4 months ago | 43 | June 17, 2022 | 51 | gpl-3.0 | Python | |||
| Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths. | ||||||||||
| Olympus | 72 | 5 months ago | 25 | mit | Jupyter Notebook | |||||
| Olympus: a benchmarking framework for noisy optimization and experiment planning | ||||||||||
| Moldqn Pytorch | 40 | 3 years ago | 4 | mit | Python | |||||
| A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning". | ||||||||||
| Gryffin | 21 |  | 1 | 2 years ago | 4 | August 03, 2022 | 6 | apache-2.0 | Python | |
| Readuct | 16 | 6 months ago | 2 | bsd-3-clause | C++ | |||||
| Chemtools | 16 | 7 months ago | 4 | November 25, 2020 | 1 | mit | Python | |||
| Python tools for quantum chemical calculations | ||||||||||
| Tccl Code | 9 | 10 years ago | gpl-3.0 | Perl | ||||||
| Code and scripts for theoretical and computational chemistry, developed in TCCL, Department of Chemistry, Tsinghua University. These scripts read the out put of ADF, CP2K, Dmol3, Gaussian, NWChem, Molpro program. | ||||||||||
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