Alternatives and similar repositories for pysurf

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

• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆35Updated 3 months ago
• r2compchem / benchmark-qm
  Let's benchmark quantum chemistry packages!
  ☆22Updated 4 years ago
• robashaw / libecpint
  A C++ library for the efficient evaluation of integrals over effective core potentials.
  ☆28Updated last year
• Masterluke87 / psixas
  A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)
  ☆11Updated last year
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 2 months ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆49Updated last year
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆44Updated this week
• zorkzou / Molden2AIM
  Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
  ☆57Updated 3 months ago
• libmbd / libmbd
  Many-body dispersion library
  ☆56Updated last year
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆126Updated 2 years ago
• robashaw / geomConvert
  A python utility to convert between XYZ and Z-matrix geometries.
  ☆42Updated 3 years ago
• grimme-lab / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆21Updated last month
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆26Updated 6 months ago
• erikkjellgren / SlowQuant
  ☆48Updated last week
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆19Updated 6 months ago
• dftlibs / numgrid
  Numerical integration grid for molecules.
  ☆50Updated last month
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆73Updated 3 months ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆32Updated 11 months ago
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆90Updated 2 years ago
• eljost / pysisyphus
  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
  ☆121Updated last month
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆24Updated last month
• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆74Updated 4 months ago
• MolSSI-MDI / MDI_Library
  A library that enables code interoperability via the MolSSI Driver Interface.
  ☆34Updated this week
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆63Updated 2 months ago
• MolSSI / QCPortal
  A client interface to the QCArchive Project (read-only image of QCFractal)
  ☆34Updated 2 years ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 3 months ago
• vladislavivanistsev / RTIL-FF
  Gromacs Topology Files for common Ionic Liquids
  ☆22Updated 11 months ago
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆26Updated last month
• funkymunkycool / Cube-Toolz
  Python tool to manipulate Gaussian cube files
  ☆47Updated 2 years ago