QuantumMisaka / LASP_autotrain_libLinks
LASP python library including scripts and auto-NNtrain workflow
☆20Updated 2 years ago
Alternatives and similar repositories for LASP_autotrain_lib
Users that are interested in LASP_autotrain_lib are comparing it to the libraries listed below
Sorting:
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆38Updated last week
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆48Updated 2 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated last week
- ☆72Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆31Updated last week
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆44Updated 2 years ago
- Deep Potential Evolution Accelerator☆20Updated 3 months ago
- ASE interface for fully constant potential with VASP☆40Updated last year
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆21Updated 2 years ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆40Updated 4 years ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- Active Learning for Machine Learning Potentials☆63Updated last month
- A lightweight python package for reading and writing VASP ML_AB files☆42Updated 10 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- ☆15Updated 2 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆23Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated this week
- ☆73Updated 8 months ago
- Metadynamics code on the G-space.☆14Updated 3 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆59Updated 2 months ago
- ☆60Updated last year
- ☆32Updated 3 months ago
- add the influence of external field to REANN model☆25Updated last year
- Generating Deep Potential with Python☆70Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- ☆110Updated last week
- Python package to interact with high-dimensional representations of the chemical elements☆47Updated last week
- A toolkit featured artificial intelligence × ab initio for computational chemistry research.☆82Updated last month
- DeePMD-kit plugin for various graph neural network models☆52Updated this week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago