QuantumMisaka / dpevaLinks
Deep Potential Evolution Accelerator
☆20Updated this week
Alternatives and similar repositories for dpeva
Users that are interested in dpeva are comparing it to the libraries listed below
Sorting:
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆39Updated last month
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆50Updated 3 months ago
- LASP python library including scripts and auto-NNtrain workflow☆20Updated 2 years ago
- ☆17Updated 3 months ago
- ☆41Updated this week
- Tutorials related to GPUMD☆78Updated 3 weeks ago
- ☆31Updated 2 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆45Updated 2 years ago
- add the influence of external field to REANN model☆25Updated last year
- ☆117Updated 3 weeks ago
- ☆24Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆43Updated last week
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆24Updated 3 weeks ago
- ML potentials via transfer learning☆24Updated last month
- ASE interface for fully constant potential with VASP☆42Updated last year
- ☆61Updated last year
- Generating Deep Potential with Python☆71Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆81Updated last month
- ☆73Updated 2 years ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆40Updated 9 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆85Updated 2 weeks ago
- Tutorials on CP2K calculations☆62Updated 4 years ago
- ☆21Updated 4 years ago
- ☆75Updated 9 months ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆22Updated 2 years ago
- Python package to analyse the structural dynamics of perovskites☆48Updated 2 weeks ago