Alternatives and similar repositories for sparrow

Users that are interested in sparrow are comparing it to the libraries listed below

• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆70Updated last week
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆110Updated this week
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆95Updated last week
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆64Updated last week
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆103Updated last year
• uiocompcat / tmQM
  tmQM dataset files
  ☆60Updated 8 months ago
• jevandezande / zmatrix
  A class for conversion between zmatrices and cartesian coordinates
  ☆34Updated 5 years ago
• qcscine / chemoton
  ☆54Updated 2 months ago
• faccts / opi
  ORCA Python Interface
  ☆104Updated last week
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆127Updated 2 years ago
• qcscine / molassembler
  Chemoinformatics toolkit with support for inorganic molecules
  ☆44Updated 2 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆55Updated 3 months ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆114Updated 6 months ago
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆86Updated last week
• selimsami / qforce
  ☆61Updated 5 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆65Updated last month
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆57Updated 2 months ago
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆30Updated 3 years ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆50Updated last year
• theochem / iodata
  Python library for reading, writing, and converting computational chemistry file formats and generating input files.
  ☆137Updated last week
• grimme-lab / g-xtb
  Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
  ☆118Updated 4 months ago
• rsdefever / GenStrIde
  A generalized deep learning approach for local structure identification in molecular simulations. See https://doi.org/10.1039/C9SC02097G …
  ☆17Updated 5 years ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 5 months ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆23Updated 5 years ago
• tblite / tblite
  Light-weight tight-binding framework
  ☆172Updated this week
• qcscine / readuct
  ☆22Updated 2 months ago
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆54Updated 3 years ago
• TinkerTools / tinker-hp
  Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs
  ☆100Updated 5 months ago
• grimme-lab / xtb_docs
  ☆36Updated last month
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆67Updated this week