Alternatives and similar repositories for chemcoord

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

• jevandezande / zmatrix
  A class for conversion between zmatrices and cartesian coordinates
  ☆34Updated 5 years ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆115Updated 4 months ago
• qcscine / sparrow
  ☆86Updated last year
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆86Updated this week
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆125Updated 2 years ago
• crcollins / molml
  A library to interface molecules and machine learning.
  ☆62Updated 6 years ago
• selimsami / qforce
  ☆61Updated 2 months ago
• molmod / molmod
  MolMod is a collection of molecular modelling tools for python.
  ☆60Updated last year
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆34Updated 5 months ago
• choderalab / torsionfit
  Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
  ☆21Updated 4 years ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆88Updated this week
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆57Updated 3 months ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated 2 months ago
• openforcefield / openff-interchange
  A project (and object) for storing, manipulating, and converting molecular mechanics data.
  ☆79Updated this week
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆55Updated this week
• leeping / forcebalance
  Systematic force field optimization.
  ☆152Updated 10 months ago
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆90Updated 2 years ago
• MolSSI / QCPortal
  A client interface to the QCArchive Project (read-only image of QCFractal)
  ☆34Updated 2 years ago
• insilichem / esigen
  Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io
  ☆21Updated 6 years ago
• robashaw / geomConvert
  A python utility to convert between XYZ and Z-matrix geometries.
  ☆42Updated 3 years ago
• dmzuckerman / Sampling-Uncertainty
  Best Practices article intended for LiveCoMS
  ☆42Updated 5 years ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆49Updated last year
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated this week
• mosdef-hub / foyer
  A package for atom-typing as well as applying and disseminating forcefields
  ☆134Updated last week
• tblite / tblite
  Light-weight tight-binding framework
  ☆161Updated last month
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆64Updated last week
• uiocompcat / tmQM
  tmQM dataset files
  ☆54Updated 6 months ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆101Updated last year
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆63Updated 2 months ago
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆186Updated 3 weeks ago