psn417 / nep_extrapolation
☆11Updated 2 weeks ago
Alternatives and similar repositories for nep_extrapolation:
Users that are interested in nep_extrapolation are comparing it to the libraries listed below
- Some scripts for gpumd and nep☆19Updated 5 months ago
- A Toolkit for GPUMD&NEP☆17Updated last week
- A python interface of NEP☆50Updated 3 months ago
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆33Updated this week
- Deep Potential Evolution Accelerator☆14Updated this week
- Material structure processing software based on ASE (Atomic Simulation Environment)☆49Updated this week
- Tutorials on atomic simulations related to my research☆27Updated 2 years ago
- A Python interface for GPUMD☆30Updated 2 years ago
- Some examples of GPUMD☆22Updated 10 months ago
- CPU version of NEP☆60Updated last month
- Some scripts for gpumd and nep☆26Updated this week
- GPUMD and LAMMPS helper functions for thermal computations☆25Updated 2 years ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated last month
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆29Updated last month
- Visualizing lattice vibration information from phonon dispersion to atoms (For GPUMD)☆27Updated last year
- Molecular dynamics package designed for the SIESTA DFT code.☆14Updated last month
- This GitHub repository contains additional information supporting published manuscripts☆16Updated 6 months ago
- ☆47Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆31Updated 2 months ago
- ASE interface for fully constant potential with VASP☆31Updated 5 months ago
- ☆41Updated 6 years ago
- ☆36Updated 5 months ago
- ☆25Updated 2 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated last month
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated 11 months ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆29Updated 3 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆23Updated 2 weeks ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 4 years ago
- Examples demonstrating how to reproduce the results in the paper.☆54Updated 4 months ago