QuantumMisaka / dpevaLinks
Deep Potential Evolution Accelerator
☆17Updated 2 weeks ago
Alternatives and similar repositories for dpeva
Users that are interested in dpeva are comparing it to the libraries listed below
Sorting:
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆32Updated 3 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆29Updated last week
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆37Updated 2 weeks ago
- ASE interface for fully constant potential with VASP☆34Updated 8 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 3 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated last year
- Molecular dynamics package designed for the SIESTA DFT code.☆15Updated last week
- ☆44Updated 8 months ago
- Tutorials related to GPUMD☆29Updated last month
- ☆12Updated 2 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- LASP python library including scripts and auto-NNtrain workflow☆19Updated last year
- ☆41Updated 6 years ago
- A Toolkit for GPUMD&NEP☆27Updated 2 weeks ago
- add the influence of external field to REANN model☆24Updated 9 months ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆19Updated last year
- ☆49Updated 2 months ago
- a workflow to do constant potential thermodynamic integration in VASP☆11Updated 6 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 months ago
- ☆27Updated 2 years ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆29Updated 2 months ago
- This Python script, get_VDOS.py, is designed to calculate the Vibrational Density of States (VDOS) from molecular dynamics trajectory fil…☆13Updated last year
- ☆19Updated 3 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆58Updated last week
- ☆67Updated 2 years ago
- ☆10Updated 3 months ago
- A python interface of NEP☆54Updated 6 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆21Updated 2 years ago