21 dependents
| Package | Description | Downloads/month |
|---|---|---|
| TUI tool for rapid crystal structure prediction using MLIPs | 12K | |
| doped is a Python software for the generation, pre-/post-processing and analysis... | 11K | |
| An automated toolkit for training neuroevolution potential (NEP), integrating to... | 1K | |
| Crystal Structure Prediction for web-based frameworks | 826 | |
| Random forest-based classification of surface facets and high-symmetry adsorptio... | 526 | |
| Growth Pattern Algorithm | 485 | |
| Atomistic Global Optimziation X is a framework for structure optimization in mat... | 447 | |
| A framework for the analysis of the dynamics of particle trajectories | 439 | |
| Moment Invariants Local Atomic Descriptor | 379 | |
| Machine learning for chemistry and materials. | 378 | |
| 301 | ||
| The Chemical Core Class for Graph Theory Analysis & Graph Neural Network. | 282 | |
| Repository of Quantum Datasets Publicly Available | 226 | |
| Analyzing tool for deep learning based chemical research. | 203 | |
| An analyzing tool for Deep Potential based chemical research. | 175 | |
| cmlkit plugin for the dscribe package | 164 | |
| Reads first-principle molecular simulation data and graphs various statistics | 139 | |
| DeepMD-kit integration with Parsl workflow tools to accelerate development of De... | 105 | |
| aesp(Adaptive Evolutionary Structure Predictor) is a crystal structure predictio... | 77 | |
| A package to process ouput of PIOUD | 76 | |
| An automated toolkit for training neuroevolution potential (NEP), integrating to... | 47 |
