Alternatives and similar repositories for XenonPy

Users that are interested in XenonPy are comparing it to the libraries listed below

• matlantis / matlantis-contrib
  ☆44Updated 3 weeks ago
• matlantis / atomistic-simulation-tutorial
  Atomistic simulation hands on tutorial on Matlantis
  ☆52Updated 3 weeks ago
• RadonPy / RadonPy
  RadonPy is a Python library to automate physical property calculations for polymer informatics.
  ☆203Updated 6 months ago
• Tomoki-YAMASHITA / CrySPY
  CrySPY is a crystal structure prediction tool written in Python.
  ☆136Updated last month
• anthony-wang / CrabNet
  Predict materials properties using only the composition information!
  ☆108Updated 2 years ago
• by256 / icsg3d
  3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)
  ☆41Updated 2 years ago
• CompRhys / roost
  Representation Learning from Stoichiometry
  ☆58Updated 2 years ago
• Fung-Lab / MatDeepLearn
  MatDeepLearn, package for graph neural networks in materials chemistry
  ☆195Updated 2 years ago
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆48Updated 4 years ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆149Updated last year
• hjkgrp / molSimplify
  molSimplify code
  ☆194Updated last week
• materialsproject / matbench
  Matbench: Benchmarks for materials science property prediction
  ☆164Updated last year
• yoshida-lab / MTL_ChiParameter
  Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters
  ☆16Updated last year
• hachmannlab / chemml
  ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
  ☆169Updated last week
• hackingmaterials / automatminer
  An automatic engine for predicting materials properties.
  ☆162Updated last year
• txie-93 / gdynet
  Unsupervised learning of atomic scale dynamics from molecular dynamics.
  ☆81Updated 3 years ago
• quantumbeam / BBO-Rietveld
  Automated crystal structure analysis based on blackbox optimisation
  ☆32Updated 10 months ago
• Open-Catalyst-Project / Open-Catalyst-Dataset
  Workflow for creating and analyzing the Open Catalyst Dataset
  ☆112Updated 6 months ago
• NU-CUCIS / ElemNet
  Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction
  ☆97Updated 2 years ago
• aspuru-guzik-group / gpHSP
  Code to build a probabilistic predictive model for HSP
  ☆37Updated 3 years ago
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆92Updated last year
• pfnet-research / torch-dftd
  pytorch implementation of dftd2 & dftd3 (not actively maintained)
  ☆83Updated 9 months ago
• mjrs33 / paper
  ☆26Updated 2 years ago
• Teoroo-CMC / PiNN
  A Python library for building atomic neural networks
  ☆117Updated 4 months ago
• RishikeshMagar / OGCNN
  Crystal graph convolutional neural networks for predicting material properties.
  ☆34Updated 2 years ago
• kaist-amsg / Composition-Conditioned-Crystal-GAN
  Composition-Conditioned Crystal GAN pytorch code
  ☆43Updated 3 years ago
• pfnet-research / charge_transfer_nnp
  Graph neural network potential with charge transfer
  ☆36Updated 3 years ago
• stefanch / sGDML
  sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
  ☆155Updated 2 months ago
• ulissigroup / GASpy
  ☆70Updated 4 years ago
• Andrew-S-Rosen / QMOF
  The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
  ☆146Updated 2 months ago