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ChemistryQuantum ChemistryElectronic Structure

Electronic Structure

Quantum chemistry packages, DFT, basis sets, and QM benchmark datasets.

Tools Datasets Research Groups

Tools

Quantum Chemistry Packages

PySCF Quantum chemistry package in Python Psi4 Hybrid Python/C++ quantum chemistry package GPAW Density-functional theory Python code cclib Parsing output files from quantum chemical programs basis_set_exchange Basis sets for quantum chemistry AQME Ensemble of automated QM workflows GoodVibes Thermochemical data from Gaussian calculations IoData QM/MD file parser and converter

General Chemistry

mendeleev API for periodic table element properties chempy Package for physical/inorganic/analytical chemistry symfit Curve-fitting library suited to chemistry problems

Datasets

QM Benchmark Datasets

QM7/QM7b Small organic molecules with computed properties QM8 Electronic spectra and excited state energies QM9 134K molecules with 13 properties from DFT ANI-1x/1ccx DFT + CCSD calculations (5M + 0.5M structures) SolProp 1 million COSMO-RS calculations and solvation data OMol25 Molecular chemistry DFT (Meta) — 100M+ calculations PubChemQCR Relaxation trajectories — 3.5M trajectories

Thermodynamic Data

BigSolDB 2.0 103,944 solubility values across solvents/temperatures FreeSolv Experimental and calculated hydration free energies ILThermo Ionic liquid thermodynamic and transport properties ThermoML Archive Thermophysical property data (NIST)

Key Research Groups

  • Reiher Group (ETH) — Quantum chemistry, automation
  • Kitchin Group (Carnegie Mellon) — Computational methods, DFT
Quantum ChemistryMolecular Dynamics