jan-janssen / LangSim

Related projects ⓘ

Alternatives and complementary repositories for LangSim

• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆45Updated 6 months ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆30Updated 2 months ago
• ACEsuit / mace-mp
  MACE-MP models
  ☆47Updated last week
• atomisticnet / MLP-beginners-guide
  Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
  ☆28Updated 3 years ago
• BingqingCheng / cace
  ☆46Updated 3 weeks ago
• SeyedMohamadMoosavi / tools-cp-porousmat
  Heat capacity predictor for porous materials
  ☆13Updated 5 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆34Updated 2 weeks ago
• killiansheriff / AtomisticReverseMonteCarlo
  OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.
  ☆21Updated 2 months ago
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆66Updated 2 weeks ago
• zhaoqy1996 / YARP
  ☆36Updated 2 years ago
• killiansheriff / WarrenCowleyParameters
  OVITO Python modifier to compute the Warren-Cowley parameters.
  ☆23Updated 2 weeks ago
• Sangwon91 / PORMAKE
  Python library for the construction of porous materials using topology and building blocks.
  ☆57Updated 3 months ago
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆37Updated last week
• kjappelbaum / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆44Updated 2 months ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆41Updated 2 months ago
• bjmorgan / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆57Updated last week
• imagdau / aseMolec
  ☆20Updated 7 months ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆47Updated this week
• libAtoms / workflow
  python workflow toolkit
  ☆35Updated 2 weeks ago
• materials-data-facility / matchem-llm
  A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications
  ☆78Updated 4 months ago
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics
  ☆45Updated this week
• simonverret / materials_data_api_scripts
  scripts to load all data from ICSD, Materials Project, and OQMD
  ☆51Updated 2 years ago
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆34Updated 5 months ago
• st4sd / nanopore-adsorption-experiment
  Uses the RASPA software package to simulate adsorption isotherms on nanoporous materials.
  ☆10Updated last year
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆72Updated last month
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆71Updated 3 weeks ago
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆23Updated 2 months ago
• tobacco-mofs / tobacco_3.0
  ☆48Updated 3 years 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.
  ☆35Updated last year
• ulissigroup / vasp-interactive
  ☆62Updated last year