Alternatives and similar repositories for crystal-gnn

Users that are interested in crystal-gnn are comparing it to the libraries listed below

• lsmo-epfl / zeopp-lsmo
  zeo++ fork of the LSMO
  ☆20Updated 2 years ago
• Materials-Consortia / optimade-tutorial-exercises
  Tutorial exercises for the OPTIMADE API
  ☆17Updated 2 years ago
• virtualatoms / AnisoNet
  This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…
  ☆13Updated 3 months ago
• nomad-coe / pyzeo
  Python interface for the zeo++ package
  ☆15Updated 3 months ago
• maurergroup / MACE-H
  Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages
  ☆24Updated last month
• IonRepo / IonDiff
  Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.
  ☆14Updated 2 weeks ago
• janosh / ffonons
  Phonons from ML force fields
  ☆23Updated 4 months ago
• WMD-group / MLFF
  A collection of files related to machine learning force fields
  ☆23Updated 2 years ago
• Atomic-Samplers / quansino
  `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms
  ☆28Updated last week
• xtalopt / randSpg
  Random symmetric initialization of crystals
  ☆23Updated 7 years ago
• BingqingCheng / cace-lr-fit
  ☆17Updated 3 months ago
• gabkrenzer / vaspMD
  A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…
  ☆26Updated 2 years ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆40Updated last month
• MorrowChem / RingsStatisticsMatter.jl
  Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations
  ☆16Updated 2 years ago
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆14Updated 2 years ago
• lrcfmd / ICSDClient
  A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…
  ☆20Updated last year
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated 2 years ago
• SINGROUP / VASP
  Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.
  ☆20Updated 6 years ago
• dft-dutoit / XPOT
  Cross-platform Optimizer for ML Interatomic Potentials
  ☆21Updated 3 months ago
• haoyuanchen / RASPA-tools
  A collection of tools I created related to the molecular simulations package RASPA.
  ☆12Updated 2 years ago
• lucydot / vesta_vectors
  A Python 3 script to visualise atomic displacement using the Vesta file format
  ☆19Updated 5 years ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆42Updated 9 months ago
• mogroupumd / Topological_Analysis
  Topological analysis for Li local space, site, pathway in crystal structures
  ☆13Updated 5 years ago
• BAMeScience / equitrain
  Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials
  ☆11Updated this week
• Trebonius91 / utils4VASP
  Utility scripts and programs for VASP calculations
  ☆19Updated this week
• uowoolab / MOSAEC-DB
  Compilation of code employed in the construction and analysis of the MOSAEC database.
  ☆13Updated 10 months ago
• jcwang587 / cgcnn2
  Reproduction of CGCNN for predicting material properties
  ☆23Updated last month
• drinwater / Nudged-Elastic-Band-Tutorial
  A simple walkthrough and template for NEB runs on VASP.
  ☆18Updated 3 years ago
• JaGeo / AtomicContributions
  Vizualisation of Atomic Contributions to Phonon Modes
  ☆13Updated last year
• HPC-AI-Team / MatRIS
  This repository contains the official PyTorch implementation of MatRIS.
  ☆15Updated 3 weeks ago