yuanyue-liu-group / CP-MACELinks
☆31Updated 3 weeks ago
Alternatives and similar repositories for CP-MACE
Users that are interested in CP-MACE are comparing it to the libraries listed below
Sorting:
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- ☆13Updated 3 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- ☆66Updated 5 months ago
- Tutorials related to GPUMD☆51Updated 2 weeks ago
- a workflow to do constant potential thermodynamic integration in VASP☆11Updated 9 months ago
- ☆52Updated last year
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated last week
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- ☆69Updated 2 years ago
- A... M... L...☆50Updated 3 years ago
- ☆44Updated 7 years ago
- ASE interface for fully constant potential with VASP☆36Updated 11 months ago
- Python package to analyse the structural dynamics of perovskites☆44Updated last month
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆40Updated 2 weeks ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 7 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
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆25Updated 2 years ago
- This GitHub repository contains additional information supporting published manuscripts☆18Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 7 months ago
- A Toolkit for GPUMD&NEP☆47Updated this week
- Examples demonstrating how to reproduce the results in the paper.☆59Updated 11 months ago
- Molecular dynamics package designed for the SIESTA DFT code.☆17Updated last month
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆60Updated 3 months ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆22Updated 2 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago