Alternatives and similar repositories for hea-ml

Users that are interested in hea-ml are comparing it to the libraries listed below

• simonverret / materials_data_api_scripts
  scripts to load all data from ICSD, Materials Project, and OQMD
  ☆66Updated 3 years ago
• RaymondZhurm / WyCryst
  Wyckoff Inorganic Crystal Generator Framework
  ☆25Updated 7 months ago
• Asif-Iqbal-Bhatti / High-Entropy-Alloys
  Generate random alloys and compute various properties
  ☆60Updated 10 months ago
• materialsvirtuallab / snap
  Repository for spectral neighbor analysis potential (SNAP) model development.
  ☆37Updated 5 years ago
• CederGroupHub / smol
  Statistical Mechanics on Lattices
  ☆88Updated last week
• by256 / icsg3d
  3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)
  ☆41Updated 2 years ago
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆93Updated last year
• angeloziletti / ai4materials
  Deep learning for crystal-structure recognition and analysis of atomic structures
  ☆44Updated last year
• materialsproject / mpmorph
  MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…
  ☆74Updated last year
• txie-93 / gdynet
  Unsupervised learning of atomic scale dynamics from molecular dynamics.
  ☆81Updated 3 years ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆48Updated 3 years ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆82Updated 2 weeks ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆68Updated last year
• PV-Lab / FTCP
  FTCP code
  ☆35Updated 2 years ago
• argonne-lcf / active-learning-md
  Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…
  ☆28Updated 3 years ago
• zhantaochen / phonondos_e3nn
  Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"
  ☆28Updated 3 years ago
• kaist-amsg / Composition-Conditioned-Crystal-GAN
  Composition-Conditioned Crystal GAN pytorch code
  ☆43Updated 3 years ago
• abelcarreras / phonolammps
  LAMMPS interface for phonon calculations using phonopy
  ☆88Updated last year
• hackingmaterials / robocrystallographer
  Automatic generation of crystal structure descriptions.
  ☆125Updated 2 weeks ago
• lrcfmd / ipcsp
  Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings
  ☆49Updated 2 years ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆69Updated 3 weeks ago
• maise-guide / maise
  MAISE Module for Ab Initio Structure Evolution (MAISE)
  ☆35Updated 2 weeks ago
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆53Updated 7 years ago
• vxfung / MatDeepLearn_DOS
  MatDeepLearn for DOS prediction
  ☆24Updated 3 years ago
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆53Updated 2 years ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆58Updated last month
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆121Updated last week
• CompRhys / aviary
  The Wren sits on its Roost in the Aviary.
  ☆60Updated 2 months ago
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆39Updated 2 years ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆37Updated 7 months ago