Alternatives and similar repositories for vlxman

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

• qcscine / puffin
  ☆12Updated 3 months ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆50Updated 3 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆56Updated 3 weeks ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆33Updated 5 months ago
• shin1koda / dmf
  A Python implementation of the direct MaxFlux method for transition state search
  ☆35Updated last month
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆36Updated 6 months ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆33Updated last year
• selimsami / qforce
  ☆61Updated 6 months ago
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated 2 weeks ago
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆53Updated last year
• anooplab / pyar
  Python program for aggregation and reaction
  ☆23Updated last year
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated 2 years ago
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆67Updated 2 weeks ago
• jmsolano / denstoolkit
  DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…
  ☆19Updated 3 months ago
• felixplasser / qc_pymol
  Scripts for using pymol together with quantum chemistry programs
  ☆18Updated 2 years ago
• VHchavez / moly
  Molecular Visualization powered by Plotly
  ☆18Updated 3 years ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆19Updated 9 months ago
• zincware / molify
  Create atomistic structures with ASE, rdkit and packmol
  ☆21Updated 2 weeks ago
• moleview / moleview
  MoleView: A Fast and lightweight plug-in for 3D molecular visualization
  ☆31Updated 11 months ago
• mrauha / compchem_start
  How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.
  ☆26Updated 7 years ago
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆28Updated last month
• grimme-lab / CENSO
  CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
  ☆31Updated 2 weeks ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆25Updated 5 years ago
• molssi-seamm / seamm
  The core of the SEAMM environment and graphical interface.
  ☆14Updated 2 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆72Updated 2 weeks ago
• Trebonius91 / Caracal
  RPMD and rate constant calculations on black-box potential energy surfaces
  ☆15Updated last week
• patonlab / BDE-db2
  GNN models and Datasets for Halogen BDEs
  ☆11Updated 2 years ago
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆23Updated 2 weeks ago
• TheoChem-VU / PyFrag
  ☆21Updated 3 months ago