Alternatives and similar repositories for DebyeCalculator

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

• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆50Updated this week
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆96Updated last month
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆64Updated last week
• atomicarchitects / phonax
  ☆21Updated last year
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆53Updated 2 years ago
• enze-chen / grip
  Grand canonical optimization of grain boundary phases.
  ☆29Updated 6 months ago
• dogusariturk / PhaseForge
  PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…
  ☆48Updated last week
• stfc / janus-core
  Tools for machine learnt interatomic potentials
  ☆39Updated this week
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆74Updated last week
• libAtoms / workflow
  python workflow toolkit
  ☆44Updated 2 weeks ago
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…
  ☆78Updated 3 weeks ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆21Updated last year
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆61Updated 3 months ago
• zincware / ZnDraw
  Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)
  ☆46Updated last week
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆75Updated last week
• dft-dutoit / XPOT
  Cross-platform Optimizer for ML Interatomic Potentials
  ☆20Updated 2 months ago
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆31Updated last year
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆65Updated 3 weeks ago
• spglib / moyo
  Library for Crystal Symmetry in Rust
  ☆58Updated last week
• ChengUCB / les
  ☆29Updated this week
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆39Updated last month
• CederGroupHub / smol
  Statistical Mechanics on Lattices
  ☆90Updated this week
• killiansheriff / AtomisticReverseMonteCarlo
  OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.
  ☆27Updated 9 months ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆51Updated last year
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated last year
• dwiddo / average-minimum-distance
  Descriptors (isometry invariants) of crystals based on geometry.
  ☆34Updated 4 months ago
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆47Updated last month
• ML-Materials-Standards / ml-materials-checklist
  ☆34Updated last year
• killiansheriff / WarrenCowleyParameters
  OVITO Python modifier to compute the Warren-Cowley parameters.
  ☆36Updated 7 months ago