Alternatives and similar repositories for pymatgen-io-espresso

Users that are interested in pymatgen-io-espresso are comparing it to the libraries listed below

• spglib / moyo
  Library for Crystal Symmetry in Rust
  ☆69Updated this week
• orionarcher / pymatgen-io-openmm
  A Pymatgen IO module for setting up OpenMM simulations.
  ☆11Updated last year
• stfc / janus-core
  Tools for machine learnt interatomic potentials
  ☆41Updated 2 weeks ago
• rpw199912j / matsci_animation
  materials science related animations
  ☆13Updated 11 months ago
• janosh / ffonons
  Phonons from ML force fields
  ☆23Updated 5 months ago
• WMD-group / MLFF
  A collection of files related to machine learning force fields
  ☆23Updated 2 years ago
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆53Updated 2 years ago
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated 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 4 months ago
• materialsproject / foundation
  ☆17Updated 9 months ago
• CederGroupHub / WFacer
  Modulated automation of cluster expansion based on atomate2 and Jobflow
  ☆12Updated 2 weeks ago
• guycmoore / source_free_Bxc_VASP
  ☆10Updated 3 months ago
• mir-group / CiderPress
  A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework
  ☆17Updated 2 weeks ago
• dft-dutoit / XPOT
  Cross-platform Optimizer for ML Interatomic Potentials
  ☆21Updated 3 months ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆54Updated last week
• MPA2suite / k_SRME
  Heat-conductivity benchmark test for foundational machine-learning potentials
  ☆29Updated 4 months ago
• JaGeo / TutorialAtomate2Forcefields
  Tutorial to learn basic features of atomate2
  ☆15Updated last year
• IonRepo / IonDiff
  Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.
  ☆14Updated last week
• xtalopt / randSpg
  Random symmetric initialization of crystals
  ☆23Updated 7 years ago
• BAMeScience / equitrain
  Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials
  ☆11Updated 3 weeks ago
• Matgenix / qtoolkit
  ☆12Updated last month
• symfc / symfc
  Generate symmetrized force constants
  ☆26Updated last week
• 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…
  ☆21Updated last year
• pmla / auguste
  Minimum-strain symmetrization of Bravais lattices
  ☆18Updated 5 years ago
• wengroup / matten
  MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials
  ☆44Updated 2 weeks ago
• ml-evs / this-material-does-not-exist
  Vote on whether you think predicted crystal structures could be synthesised
  ☆18Updated last year
• bfocassio / MLDensity_tutorial
  Tutorial files to work with ML for the charge density in molecules and solids
  ☆12Updated 2 years ago
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆32Updated last year
• ChengUCB / les
  ☆34Updated last week