nomad-coe / pyzeo

Related projects ⓘ

Alternatives and complementary repositories for pyzeo

• hspark1212 / crystal-gnn
  A Benchmarking Framework for Crystal GNNs
  ☆17Updated 10 months ago
• Materials-Consortia / optimade-tutorial-exercises
  Tutorial exercises for the OPTIMADE API
  ☆15Updated last year
• emmhald / open_metal_detector
  ☆26Updated 2 years ago
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆10Updated last year
• lsmo-epfl / aiida-raspa
  The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net
  ☆11Updated last year
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆34Updated last year
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆25Updated last year
• lipelopesoliveira / ForceFields
  A repository to hold forcefields for molecular mechanics calculations with RASPA
  ☆11Updated 3 months ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆32Updated 10 months ago
• antoniuk1 / SynthNN
  ☆14Updated last year
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆30Updated 2 months ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆47Updated this week
• bafgreat / mofstructure
  A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…
  ☆18Updated last week
• janosh / ffonons
  Phonons from ML force fields
  ☆17Updated last month
• SimonEnsemble / PoreMatMod.jl
  a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…
  ☆17Updated 4 months ago
• SeyedMohamadMoosavi / tools-cp-porousmat
  Heat capacity predictor for porous materials
  ☆13Updated 5 months ago
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆66Updated 2 weeks ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆45Updated 6 months ago
• 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 this week
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆13Updated last year
• MDIL-SNU / SPINNER
  SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)
  ☆12Updated 4 months ago
• iRASPA / RUPTURA
  ☆28Updated 5 months ago
• kjappelbaum / mofchecker
  Basic sanity checks for MOFs.
  ☆22Updated last year
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics
  ☆45Updated this week
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆21Updated 3 weeks ago
• orionarcher / pymatgen-io-openmm
  A Pymatgen IO module for setting up OpenMM simulations.
  ☆11Updated 8 months ago
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆22Updated 5 months ago
• wengroup / matten
  MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials
  ☆30Updated 3 weeks ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆34Updated 2 weeks ago
• xtalopt / randSpg
  Random symmetric initialization of crystals
  ☆19Updated 6 years ago