r2compchem / benchmark-qm

Related projects ⓘ

Alternatives and complementary repositories for benchmark-qm

• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆30Updated 3 months ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆25Updated last month
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆48Updated this week
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆16Updated 5 months ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆35Updated this week
• robashaw / geomConvert
  A python utility to convert between XYZ and Z-matrix geometries.
  ☆41Updated 2 years ago
• MFSJMenger / pysurf
  A Framework for Database Accelerated Quantum Chemistry
  ☆11Updated 3 months ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆32Updated 11 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆39Updated 3 weeks ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆40Updated last month
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆24Updated 10 months ago
• shin1koda / dmf
  A Python implementation of the direct MaxFlux method for transition state search
  ☆22Updated 3 months ago
• thomasple / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆23Updated last week
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 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…
  ☆61Updated this week
• ddsolvation / ddX
  Fast continuum solvation based on domain decomposition
  ☆21Updated 6 months ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities
  ☆31Updated this week
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆45Updated 2 years ago
• selimsami / qforce
  ☆57Updated last week
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆36Updated 5 months ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆29Updated last year
• INAQS / inaqs
  Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent
  ☆10Updated 2 months ago
• grimme-lab / CPCM-X
  Extended conductor-like polarizable continuum solvation model
  ☆18Updated last month
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆20Updated 4 years ago
• mssm-labmmol / pypolybuilder
  ☆26Updated 2 years ago
• robashaw / libecpint
  A C++ library for the efficient evaluation of integrals over effective core potentials.
  ☆28Updated 5 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆71Updated 3 weeks ago
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆30Updated 4 months ago
• grimme-lab / DRACO
  Dynamic Radii Adjustment for COntinuum Solvation
  ☆11Updated 8 months ago
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆45Updated this week