Andrew-S-Rosen / mof_screen

Related projects: ⓘ

• WMD-group / MLFF
  A collection of files related to machine learning force fields
  ☆18Updated 10 months ago
• lsmo-epfl / aiida-raspa
  The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net
  ☆11Updated last year
• iRASPA / RUPTURA
  ☆26Updated 3 months ago
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆13Updated last year
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆28Updated 8 months ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆13Updated last month
• tobacco-mofs / tobacco_1.0
  ☆15Updated 7 years ago
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆28Updated 9 months ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆29Updated 2 weeks ago
• Materials-Consortia / optimade-tutorial-exercises
  Tutorial exercises for the OPTIMADE API
  ☆14Updated 11 months ago
• iRASPA / RASPA3
  ☆34Updated last week
• hspark1212 / crystal-gnn
  A Benchmarking Framework for Crystal GNNs
  ☆16Updated 8 months ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆38Updated 2 years ago
• MDIL-SNU / SPINNER
  SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)
  ☆12Updated 2 months ago
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆9Updated last year
• itamblyn / scripts
  ☆17Updated 5 years ago
• lrcfmd / ChemDASH
  Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments
  ☆22Updated last year
• 999938825 / easyvasp
  高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）
  ☆12Updated 3 years ago
• xtalopt / randSpg
  Random symmetric initialization of crystals
  ☆18Updated 6 years ago
• Sassafrass6 / XtraCrysPy
  A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.
  ☆18Updated 5 months ago
• 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…
  ☆16Updated 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…
  ☆14Updated last year
• kjappelbaum / mofchecker
  Basic sanity checks for MOFs.
  ☆21Updated last year
• nomad-coe / pyzeo
  Python interface for the zeo++ package
  ☆9Updated 3 weeks ago
• chkunkel / projection_viewer
  An interactive viewer
  ☆13Updated 4 years ago
• aiidaplugins / aiida-lammps
  LAMMPS plugin for AiiDA
  ☆22Updated this week
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆20Updated last year
• WMD-group / PDynA
  Python package to analyse the structural dynamics of perovskites
  ☆28Updated last month
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆35Updated 10 months ago
• WMD-group / polytype
  A set of tools and structures for modelling perovskite polytypes
  ☆11Updated last year