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
  ☆44Updated this week
• BlauGroup / HiPRGen
  ☆25Updated 7 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆55Updated last year
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆53Updated last week
• atomicarchitects / phonax
  ☆21Updated last year
• libAtoms / workflow
  python workflow toolkit
  ☆40Updated 4 months ago
• dogusariturk / PhaseForge
  PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…
  ☆27Updated this week
• dft-dutoit / XPOT
  Cross-platform Optimizer for ML Interatomic Potentials
  ☆19Updated 7 months ago
• sparks-baird / xtal2png
  Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
  ☆37Updated last year
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆51Updated 2 weeks ago
• enze-chen / grip
  Grand canonical optimization of grain boundary phases.
  ☆21Updated last month
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆39Updated last week
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆52Updated 2 years ago
• orionarcher / pymatgen-io-openmm
  A Pymatgen IO module for setting up OpenMM simulations.
  ☆11Updated last year
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆58Updated 2 weeks ago
• lucydot / vesta_vectors
  A Python 3 script to visualise atomic displacement using the Vesta file format
  ☆17Updated 5 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
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆38Updated 3 weeks ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆81Updated this week
• CSIprinceton / workshop-july-2023
  Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
  ☆19Updated last year
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆87Updated this week
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated last year
• 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…
  ☆19Updated 7 months ago
• lrcfmd / ElMD
  The Element Movers Distance for chemical composition similarity
  ☆34Updated 3 months ago
• ChengUCB / les
  ☆18Updated this week
• mir-group / allegro-pol
  ☆25Updated 3 weeks ago
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆44Updated 6 months ago
• killiansheriff / AtomisticReverseMonteCarlo
  OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.
  ☆24Updated 4 months ago
• ICAMS / lammps-user-pace
  ☆29Updated 5 months ago