learningmatter-mit / surface-samplingLinks
MCMC-based algorithm for sampling surface reconstructions
☆33Updated 2 months ago
Alternatives and similar repositories for surface-sampling
Users that are interested in surface-sampling are comparing it to the libraries listed below
Sorting:
- Code for automated fitting of machine learned interatomic potentials.☆81Updated this week
- ☆67Updated 2 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆70Updated 2 weeks ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆30Updated this week
- Active Learning for Machine Learning Potentials☆55Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆43Updated last week
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆45Updated 3 weeks ago
- ☆80Updated this week
- add the influence of external field to REANN model☆24Updated 9 months ago
- Generating Deep Potential with Python☆67Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆58Updated 2 weeks ago
- ☆26Updated 2 weeks ago
- ☆10Updated last week
- Collection of tutorials to use the MACE machine learning force field.☆47Updated 9 months ago
- Official implementation of DeepDFT model☆79Updated 2 years ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆61Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆79Updated this week
- Wyckoff Inorganic Crystal Generator Framework☆21Updated 3 months ago
- Statistical Mechanics on Lattices☆82Updated last week
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated last year
- A foundational potential energy dataset for materials☆37Updated 3 weeks ago
- ☆54Updated 4 years ago
- A python library for calculating materials properties from the PES☆93Updated last week
- Python package to analyse the structural dynamics of perovskites☆43Updated 6 months ago
- ☆42Updated 2 months ago
- Crystal Edge Graph Attention Neural Network☆22Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆37Updated 2 weeks ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆32Updated 3 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆44Updated this week