catalyticmaterials / cheat
Computational tools for simulation of high-entropy alloy surfaces
☆11Updated 2 months ago
Alternatives and similar repositories for cheat
Users that are interested in cheat are comparing it to the libraries listed below
Sorting:
- ☆75Updated this week
- ☆58Updated 5 months ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆56Updated last month
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆82Updated this week
- Defect structure-searching employing chemically-guided bond distortions☆92Updated last week
- MatDeepLearn for DOS prediction☆24Updated 2 years ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated 11 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆26Updated 2 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆52Updated last month
- MACE foundation models (MP, OMAT, Matpes)☆103Updated last month
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- OVITO Python modifier to compute the Warren-Cowley parameters.☆28Updated last month
- scripts to load all data from ICSD, Materials Project, and OQMD☆56Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆76Updated 3 weeks ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆32Updated 3 months ago
- Code for automated fitting of machine learned interatomic potentials.☆76Updated this week
- A... M... L...☆47Updated 3 years ago
- Python library for the construction of porous materials using topology and building blocks.☆66Updated 4 months ago
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆20Updated 2 weeks ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- Active Learning for Machine Learning Potentials☆55Updated 11 months ago
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 6 months ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated last month
- ☆41Updated 6 years ago
- ☆83Updated 5 months ago
- Heat capacity predictor for porous materials☆12Updated 11 months ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆41Updated last week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- ☆39Updated 7 months ago