KazMorita / polyhedron_distortion

Related projects ⓘ

Alternatives and complementary repositories for polyhedron_distortion

• WMD-group / MLFF
  A collection of files related to machine learning force fields
  ☆19Updated last year
• WMD-group / PyTASER
  Python package to simulate differential absorption spectra of crystals from first principles
  ☆25Updated 9 months ago
• a-ws-m / unlockNN
  A Python package for adding uncertainties to neural network models of chemical systems.
  ☆24Updated 2 years ago
• WMD-group / kgrid
  Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations
  ☆23Updated 2 years ago
• tcnicholas / chic
  Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…
  ☆12Updated this week
• materialsproject / foundation
  ☆17Updated last week
• ltalirz / atomistic-software
  Tracking citations of atomistic simulation engines
  ☆19Updated last week
• ajjackson / mctools
  Quick tools for materials chemistry
  ☆14Updated 5 months ago
• enze-chen / mi-book-2022
  Jupyter Book source files for 2022 MSD summer research internship.
  ☆12Updated last year
• phonopy / spgrep-modulation
  Collective atomic modulation analysis with irreducible space-group representation
  ☆14Updated last week
• IonRepo / IonDiff
  Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.
  ☆10Updated 3 months ago
• hackingmaterials / materials-coord
  MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms
  ☆17Updated last year
• espottesmith / MPcat
  An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…
  ☆12Updated 7 months ago
• optados-developers / optados
  Official Repository of the Optados code
  ☆21Updated this week
• ml-evs / this-material-does-not-exist
  Vote on whether you think predicted crystal structures could be synthesised
  ☆15Updated 3 months ago
• atomisticnet / xas-tools
  Tools related to X-ray absorption spectroscopy (XAS)
  ☆17Updated 4 months ago
• computron / pymatgen_tutorials
  Tutorials for using the pymatgen library
  ☆15Updated last month
• Matgenix / jobflow-remote
  jobflow-remote is a Python package to run jobflow workflows on remote resources.
  ☆25Updated this week
• i-pi / tutorials-schools
  ☆13Updated 3 years ago
• xtalopt / randSpg
  Random symmetric initialization of crystals
  ☆19Updated 6 years ago
• WMD-group / PDynA
  Python package to analyse the structural dynamics of perovskites
  ☆36Updated last month
• pritampanda15 / wxDragon
  Automated DFT Input File Generator using wxDragon
  ☆11Updated last year
• BlauGroup / mrnet
  Mr. Network is a python reaction-network for molecular systems
  ☆11Updated 2 years ago
• materials-data-facility / llm-hackathon
  ☆9Updated 7 months ago
• bjmorgan / bsym
  A Basic Symmetry Module (Python)
  ☆15Updated 5 months ago
• abelcarreras / posym
  Point symmetry analysis tool for theoretical chemistry objects
  ☆17Updated 2 months ago
• Sassafrass6 / XtraCrysPy
  A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.
  ☆18Updated last month
• globus-labs / mof-generation-at-scale
  Create new MOFs by combining generative AI and simulation on HPC
  ☆18Updated last month
• spglib / moyo
  Library for Crystal Symmetry in Rust
  ☆15Updated this week
• lab-cosmo / atomistic-cookbook
  A cookbook wtih recipes for atomic-scale modeling of materials and molecules
  ☆16Updated this week