Alternatives and similar repositories for WyCryst

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

• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆27Updated last year
• janosh / ffonons
  Phonons from ML force fields
  ☆20Updated last month
• ninarina12 / phononDoS_tutorial
  Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"
  ☆28Updated last year
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆36Updated 2 months ago
• xtalopt / randSpg
  Random symmetric initialization of crystals
  ☆21Updated 7 years ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆26Updated last month
• Minoru938 / CSPML
  Original implementation of CSPML
  ☆24Updated 4 months ago
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆33Updated 3 months ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆39Updated last week
• Yangxinsix / painn-sli
  This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…
  ☆22Updated 11 months ago
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated last year
• MDIL-SNU / SPINNER
  SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)
  ☆13Updated 9 months ago
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆21Updated 2 years ago
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆52Updated 2 years ago
• CumbyLab / gridrdf
  Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…
  ☆12Updated last year
• MDIL-SNU / AMP2
  ☆20Updated last year
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆29Updated 2 months ago
• usnistgov / tb3py
  TB3Py: Two- and three-body tight-binding calculations for materials
  ☆17Updated 7 months ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆27Updated 2 months ago
• bwhou1997 / VAE-DFT
  ☆11Updated 6 months ago
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆56Updated last month
• MDIL-SNU / G-metaD
  Metadynamics code on the G-space.
  ☆14Updated 3 years ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated last year
• 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…
  ☆21Updated last year
• ulissigroup / vasp-interactive
  ☆67Updated 2 years ago
• Shen-Group / E2GNN
  ☆15Updated 6 months ago
• mogroupumd / Topological_Analysis
  Topological analysis for Li local space, site, pathway in crystal structures
  ☆13Updated 5 years ago
• imagdau / aseMolec
  ☆25Updated last year
• Materials-Consortia / optimade-tutorial-exercises
  Tutorial exercises for the OPTIMADE API
  ☆15Updated last year
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆36Updated 3 weeks ago