Yangxinsix / curator
A flexible workflow for on-the-fly learning of interatomic potential models.
☆22Updated 6 months ago
Related projects ⓘ
Alternatives and complementary repositories for curator
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆19Updated 5 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆18Updated 2 weeks ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆26Updated this week
- ☆24Updated last month
- ☆62Updated last year
- ☆16Updated this week
- ☆43Updated 2 weeks ago
- ASE interface for fully constant potential with VASP☆25Updated 3 weeks ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆18Updated last year
- Metadynamics code on the G-space.☆13Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆32Updated 9 months ago
- Molecular dynamics package designed for the SIESTA DFT code.☆12Updated this week
- Active Learning for Machine Learning Potentials☆45Updated 5 months ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 4 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆20Updated last year
- ☆39Updated 6 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆27Updated 11 months ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the fast estimation of the …☆23Updated last month
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆14Updated 5 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆18Updated this week
- An interactive viewer☆13Updated 4 years ago
- A python library for calculating materials properties from the PES☆66Updated this week
- Dealing with slabs for first principles calculations of surfaces☆54Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated last month
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated last month
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆21Updated 6 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆20Updated last year
- ☆17Updated 3 years ago
- Tutorials on CP2K calculations☆43Updated 2 years ago