QuantumMisaka / dpeva
Deep Potential Evolution Accelerator
☆17Updated last week
Alternatives and similar repositories for dpeva:
Users that are interested in dpeva are comparing it to the libraries listed below
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆27Updated last month
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆32Updated 3 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆25Updated last month
- ☆11Updated last month
- ASE interface for fully constant potential with VASP☆32Updated 6 months 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
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- Molecular dynamics package designed for the SIESTA DFT code.☆14Updated 3 weeks ago
- ☆41Updated 6 years ago
- a workflow to do constant potential thermodynamic integration in VASP☆10Updated 4 months ago
- ☆47Updated 2 weeks ago
- LASP python library including scripts and auto-NNtrain workflow☆19Updated last year
- add the influence of external field to REANN model☆23Updated 7 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 2 months ago
- ☆9Updated last month
- ☆25Updated 2 years ago
- Visualize vibrational modes from VASP calculations☆41Updated 3 months ago
- A Toolkit for GPUMD&NEP☆23Updated this week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆52Updated last month
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- ☆38Updated 6 months ago
- A python interface of NEP☆50Updated 4 months ago
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆29Updated 7 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated 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…☆21Updated last year
- A... M... L...☆47Updated 3 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- This GitHub repository contains additional information supporting published manuscripts☆17Updated 7 months ago