Alternatives and similar repositories for chem_interp

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

• stefabat / MolecularIntegrals
  A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals
  ☆10Updated 3 years ago
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆32Updated this week
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆31Updated 6 months ago
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆19Updated 3 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…
  ☆13Updated 3 weeks ago
• aspuru-guzik-group / da_for_polymers
  Augmenting Polymer Datasets via Iterative Rearrangement
  ☆11Updated last year
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 9 months ago
• harharkh / sb_desc
  Calculation of the spherical Bessel descriptors for machine learning potentials.
  ☆9Updated 5 years ago
• ekwan / cctk
  Python-based library for working with computational chemistry files
  ☆19Updated last month
• mrauha / compchem_start
  How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.
  ☆19Updated 6 years ago
• lmmentel / chemtools
  Python tools for quantum chemical calculations
  ☆17Updated last year
• anooplab / pyar
  Python program for aggregation and reaction
  ☆21Updated 7 months ago
• ekwan / PyQuiver
  kinetic isotope effect prediction with Gaussian
  ☆15Updated 2 years ago
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆12Updated 7 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 10 months ago
• espottesmith / MPcat
  An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…
  ☆13Updated last year
• janosh / dielectrics
  Pushing the Pareto front of band gap and permittivity with ML-guided dielectric materials discovery incl. experimental synthesis and char…
  ☆10Updated last week
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆24Updated last month
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆52Updated this week
• lcmd-epfl / Q-stack
  Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)
  ☆18Updated 2 weeks ago
• ntampellini / TSCoDe
  TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…
  ☆12Updated 4 months ago
• geem-lab / orcinus
  🧰 A simple yet precise graphical user interface for making inputs for the ORCA quantum chemistry package
  ☆8Updated 3 years ago
• molmod / tamkin
  TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.
  ☆22Updated last year
• wmfschneider / CBE60547
  Computational Chemistry
  ☆19Updated 5 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• grimme-lab / multicharge
  Electronegativity equilibration model for atomic partial charges
  ☆18Updated last week
• t-young31 / gap-train
  Gaussian Approximation Potential Training
  ☆17Updated 3 years ago
• coudertlab / CrystalNets.jl
  A julia package for the manipulation of crystal net representations and topology
  ☆44Updated 3 weeks ago
• Q2MM / q2mm
  Quantum to Molecular Mechanics (Q2MM)
  ☆24Updated this week