Alternatives and similar repositories for vorosym

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

• sirmarcel / cmlkit
  tools for machine learning in condensed matter physics and quantum chemistry
  ☆34Updated 3 years ago
• mogroupumd / Topological_Analysis
  Topological analysis for Li local space, site, pathway in crystal structures
  ☆13Updated 5 years ago
• xtalopt / randSpg
  Random symmetric initialization of crystals
  ☆21Updated 7 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…
  ☆27Updated 3 years ago
• libAtoms / workflow
  python workflow toolkit
  ☆40Updated 4 months ago
• atomicarchitects / phonax
  ☆21Updated last year
• zhantaochen / phonondos_e3nn
  Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"
  ☆27Updated 3 years ago
• ibayashi-hikaru / allegro-legato
  Robust NN MD simulator
  ☆20Updated last year
• mariogeiger / nequip-jax
  ☆23Updated last year
• jcwang587 / cgcnn2
  Reproduction of CGCNN for predicting material properties
  ☆18Updated last week
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆52Updated 2 years ago
• lrcfmd / ChemDASH
  Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments
  ☆22Updated 2 years ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated 2 years ago
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…
  ☆58Updated last week
• ChengUCB / les
  ☆21Updated this week
• e3nn / e3nn-tutorial-mrs-fall-2021
  e3nn tutorial for Materials Research Society Fall Meeting 2021
  ☆12Updated 3 years ago
• MDIL-SNU / G-metaD
  Metadynamics code on the G-space.
  ☆14Updated 3 years ago
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆19Updated 11 months ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆62Updated 9 months ago
• BingqingCheng / ab-initio-thermodynamics-of-water
  “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…
  ☆27Updated 5 years ago
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆18Updated 2 years ago
• bkoz37 / labutil
  Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling
  ☆16Updated 4 years ago
• Ramprasad-Group / ML-DFT
  Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.
  ☆20Updated 9 months ago
• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆21Updated 7 months ago
• imagdau / aseMolec
  ☆26Updated 2 weeks ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆47Updated 9 months ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆38Updated 3 weeks ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆45Updated last week
• amirhajibabaei / AutoForce
  Sparse Gaussian Process Potentials
  ☆26Updated 3 months ago
• MaxH1996 / PaiNN-in-PyG
  Implementing PaiNN in Pytorch Geometric
  ☆14Updated 3 years ago