bwhou1997 / VAE-DFTLinks
☆12Updated 8 months ago
Alternatives and similar repositories for VAE-DFT
Users that are interested in VAE-DFT are comparing it to the libraries listed below
Sorting:
- ☆12Updated 3 weeks ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆30Updated this week
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆37Updated last month
- ☆17Updated 8 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆33Updated 2 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆34Updated 4 months ago
- Wyckoff Inorganic Crystal Generator Framework☆22Updated 4 months ago
- zeo++ fork of the LSMO☆15Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 4 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated last year
- Active Learning for Machine Learning Potentials☆55Updated last year
- scripts to load all data from ICSD, Materials Project, and OQMD☆62Updated 2 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆61Updated 2 weeks ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- Original implementation of CSPML☆24Updated 6 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- Deep Potential Evolution Accelerator☆17Updated last week
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated 2 years ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 8 months ago
- ☆82Updated 3 weeks ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Collection of tutorials to use the MACE machine learning force field.☆47Updated 10 months ago
- ☆29Updated last year
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆85Updated this week
- Metadynamics code on the G-space.☆15Updated 3 years ago
- A Benchmarking Framework for Crystal GNNs☆19Updated last year
- OVITO Python modifier to compute the Warren-Cowley parameters.☆29Updated 3 months ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- Phonons from ML force fields☆21Updated last week