Alternatives and similar repositories for bigchem:

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

• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆31Updated 5 months ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆34Updated last year
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 8 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 9 months ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆18Updated 5 months ago
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆29Updated this week
• wasserman-group / n2v
  n2v: Density-to-potential Inversion Suite
  ☆23Updated 2 years ago
• ifilot / pyqint
  Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
  ☆29Updated last week
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆49Updated 2 weeks ago
• ltalirz / atomistic-software
  Tracking citations of atomistic simulation engines
  ☆19Updated this week
• 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…
  ☆41Updated last month
• popelier-group / ichor
  Computational Chemistry Data Management Library for Machine Learning Force Field Development
  ☆19Updated 2 weeks ago
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆19Updated 2 weeks ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆38Updated last week
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆52Updated last month
• qcserenity / serenity
  The release-only repository of the subsystem focused quantum chemistry code Serenity
  ☆33Updated last month
• mickcollins / SMFAPAC
  systematic molecular fragmentation by annihilation
  ☆11Updated 5 years ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆36Updated 7 months ago
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆48Updated this week
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆47Updated 6 months ago
• peverati / ACCDB
  A Computational Chemistry DataBase
  ☆40Updated 3 years ago
• dftd3 / tad-dftd3
  PyTorch Autodiff DFT-D3 Implementation.
  ☆18Updated last week
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• lanl / NEXMD
  ☆29Updated last year
• robashaw / geomConvert
  A python utility to convert between XYZ and Z-matrix geometries.
  ☆41Updated 2 years ago
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆44Updated 4 months ago
• TRI-AMDD / htp_md
  Shared repo for trajectory analysis and infrastructure development
  ☆19Updated last year
• jmsolano / denstoolkit
  DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…
  ☆13Updated 4 months ago
• anooplab / pyar
  Python program for aggregation and reaction
  ☆21Updated 6 months ago
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆32Updated last week