mhyeok1 / dandLinks
Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training
☆22Updated 8 months ago
Alternatives and similar repositories for dand
Users that are interested in dand are comparing it to the libraries listed below
Sorting:
- Quick tools for materials chemistry☆19Updated last year
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 2 months ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Updated 4 months ago
- This repository contains the official PyTorch implementation of MatRIS.☆15Updated last week
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆11Updated this week
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- A collection of files related to machine learning force fields☆22Updated 2 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 3 years ago
- ☆10Updated 2 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Updated 6 months ago
- BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.☆13Updated last year
- DFT dataset and machine learning models for high entropy alloys☆18Updated last year
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated 9 months ago
- Random symmetric initialization of crystals☆23Updated 7 years ago
- Automation of VASP DFT workflows with ASE - application scripts☆13Updated 2 years ago
- A Benchmarking Framework for Crystal GNNs☆20Updated last year
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆13Updated last week
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- Depiction of Potential Energy Surfaces☆17Updated last month
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆12Updated 2 months ago
- zeo++ fork of the LSMO☆20Updated 2 years ago
- Tools for machine learnt interatomic potentials☆39Updated this week
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated last month
- Analysing molecular dynamics simulations of crystalline materials using site occupations☆18Updated 2 weeks ago
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆13Updated 4 years ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Updated 2 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago