HuGroup-shanghaiTech / REICOLinks
REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EMLP trained by RECIO dataset can achieve genuine general and reactive performance across a variety of unseen systems.
☆24Updated 11 months ago
Alternatives and similar repositories for REICO
Users that are interested in REICO are comparing it to the libraries listed below
Sorting:
- ASE interface for fully constant potential with VASP☆42Updated last year
- ☆17Updated 3 months ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆27Updated 2 years ago
- ☆61Updated last year
- ☆45Updated 7 years ago
- ☆75Updated 9 months ago
- Tutorials related to GPUMD☆78Updated 3 weeks ago
- This GitHub repository contains additional information supporting published manuscripts☆19Updated last year
- ☆10Updated 2 years ago
- Python codes for calculation of polarization displacement vector in ferroelectric materials☆12Updated 2 months ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆21Updated 9 months ago
- ☆35Updated 4 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆50Updated 3 months ago
- a workflow to do constant potential thermodynamic integration in VASP☆12Updated last year
- Deep Potential Evolution Accelerator☆20Updated this week
- A Toolkit for GPUMD&NEP☆104Updated this week
- Visualize vibrational modes from VASP calculations☆45Updated last year
- A python interface of NEP☆68Updated 3 months ago
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆24Updated 3 weeks ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆27Updated 3 months ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- A code for generating irreducible site-occupancy configurations☆53Updated 2 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- ☆19Updated 6 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 years ago
- ☆30Updated 3 weeks ago
- ☆73Updated 2 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆14Updated 10 years ago
- Molecular dynamics package designed for the SIESTA DFT code.☆17Updated 2 months ago