LonxunQuantum / PWMLFF
☆15Updated this week
Related projects: ⓘ
- A flexible workflow for on-the-fly learning of interatomic potential models.☆21Updated 4 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆20Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆29Updated 2 weeks ago
- A lightweight python package for reading and writing VASP ML_AB files☆28Updated 8 months ago
- A collection of files related to machine learning force fields☆18Updated 10 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆28Updated 9 months ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆25Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆13Updated last month
- Random symmetric initialization of crystals☆18Updated 6 years ago
- ☆20Updated last year
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 4 years ago
- ☆39Updated 3 weeks ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆18Updated 3 months ago
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆14Updated 2 years ago
- Metadynamics code on the G-space.☆13Updated 2 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆14Updated 5 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆31Updated 2 months ago
- ☆17Updated 3 years ago
- An interactive viewer☆13Updated 4 years ago
- ☆14Updated 3 weeks ago
- Molecular dynamics package designed for the SIESTA DFT code.☆11Updated last month
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆18Updated 5 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆30Updated this week
- LASP python library including scripts and auto-NNtrain workflow☆16Updated 10 months ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆12Updated 7 months ago
- Tutorial exercises for the OPTIMADE API☆14Updated 11 months ago
- cif2cell compatible with Python 3+☆11Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆19Updated 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…☆16Updated last year
- A Benchmarking Framework for Crystal GNNs☆16Updated 8 months ago