aspuru-guzik-group / ChemOS

Related projects ⓘ

Alternatives and complementary repositories for ChemOS

• aspuru-guzik-group / phoenics
  Phoenics: Bayesian optimization for efficient experiment planning
  ☆90Updated 5 years ago
• b-shields / auto-QChem
  Quantum mechanical descriptor generation
  ☆52Updated 4 years ago
• aspuru-guzik-group / olympus
  Olympus: a benchmarking framework for noisy optimization and experiment planning
  ☆81Updated 10 months ago
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆33Updated 2 years ago
• aspuru-guzik-group / gryffin
  ☆51Updated last year
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆43Updated last week
• qcscine / chemoton
  ☆44Updated 2 months ago
• mcocdawc / chemcoord
  A python module for manipulating cartesian and internal coordinates.
  ☆73Updated 6 months ago
• TRI-AMDD / CAMD
  Agent-based sequential learning software for materials discovery
  ☆60Updated 9 months ago
• aspuru-guzik-group / atlas
  A brain for self-driving laboratories
  ☆27Updated last year
• materials-data-facility / awesome-bayesian-optimization
  ☆35Updated 7 months ago
• crcollins / molml
  A library to interface molecules and machine learning.
  ☆65Updated 5 years ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆106Updated this week
• isayev / COMP6
  COMP6 Benchmark dataset for ML potentials
  ☆39Updated 6 years ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆24Updated 11 months 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
• muammar / ml4chem
  ML4Chem: Machine Learning for Chemistry and Materials
  ☆95Updated last year
• molmod / molmod
  MolMod is a collection of molecular modelling tools for python.
  ☆57Updated 9 months ago
• selimsami / qforce
  ☆57Updated this week
• NREL / nfp
  Keras layers for end-to-end learning with rdkit and pymatgen
  ☆57Updated 8 months ago
• nlesc-nano / swan
  Statistical models to predict new materials
  ☆14Updated last year
• uiocompcat / tmQM
  tmQM dataset files
  ☆46Updated 3 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆48Updated 2 months ago
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆46Updated 3 years ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated last year
• aspuru-guzik-group / gpHSP
  Code to build a probabilistic predictive model for HSP
  ☆35Updated 2 years ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆55Updated last week
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆95Updated 4 months ago
• kjappelbaum / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆44Updated 2 months ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆82Updated 3 months ago