Alternatives and similar repositories for psi4education:

Users that are interested in psi4education are comparing it to the libraries listed below

• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆40Updated 8 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆82Updated last week
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆46Updated this week
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated 2 weeks ago
• zachglick / AP-Net
  AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials
  ☆15Updated 4 years ago
• grimme-lab / DRACO
  Dynamic Radii Adjustment for COntinuum Solvation
  ☆12Updated last month
• uiocompcat / tmQM
  tmQM dataset files
  ☆47Updated 6 months ago
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆30Updated 7 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆42Updated this week
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆55Updated 3 weeks ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆66Updated this week
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆46Updated 6 months ago
• JacksonBurns / py2sambvca
  Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.
  ☆21Updated 9 months ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆46Updated last year
• MolSSI / QCPortal
  A client interface to the QCArchive Project (read-only image of QCFractal)
  ☆35Updated last year
• selimsami / qforce
  ☆57Updated 2 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆58Updated 6 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆85Updated 4 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 7 months ago
• 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…
  ☆71Updated 2 weeks ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆31Updated 2 years ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆31Updated last year
• robashaw / geomConvert
  A python utility to convert between XYZ and Z-matrix geometries.
  ☆41Updated 2 years ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆20Updated 4 years ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆17Updated last month
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 4 months ago
• erikkjellgren / SlowQuant
  ☆42Updated this week
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆71Updated 3 weeks ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 years ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆77Updated last month