Alternatives and similar repositories for Data-driven-chemistry

Users that are interested in Data-driven-chemistry are comparing it to the libraries listed below

• ekwan / PyQuiver
  kinetic isotope effect prediction with Gaussian
  ☆16Updated 2 years ago
• pythoninchemistry / intro_python_chemists
  An open-source, online textbook introducing Python programming to chemistry students
  ☆26Updated 4 years ago
• duartegroup / resources
  References, presentations and other resources
  ☆15Updated last year
• TheoChem-VU / PyFrag
  ☆21Updated 3 weeks ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆50Updated 3 weeks ago
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated 2 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• selimsami / qforce
  ☆61Updated 3 months ago
• bio-phys / MDBenchmark
  Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
  ☆80Updated last year
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆57Updated 3 weeks ago
• cyllab / CalcUS
  Quantum Chemistry Web Platform
  ☆71Updated this week
• RMeli / irc
  Transfrormation between Cartesian coordinates and redundant internal coordinates
  ☆25Updated 3 years ago
• VHchavez / moly
  Molecular Visualization powered by Plotly
  ☆18Updated 3 years ago
• whitead / ternviz
  ☆11Updated last year
• ur-whitelab / hoomd-tf
  A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD
  ☆33Updated last year
• anooplab / pyar
  Python program for aggregation and reaction
  ☆23Updated last year
• SimonBoothroyd / smee
  Differentiably evaluate energies using SMIRNOFF force fields
  ☆17Updated 10 months ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆27Updated last year
• corinwagen / pymsym
  molecular point group symmetry lib
  ☆11Updated 10 months ago
• lukasturcani / moldoc
  Make better chemistry documentation!
  ☆15Updated 11 months ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated 2 weeks ago
• raghurama123 / Comp_PhysChem_Basic
  A mini-course offered to Undergrad chemistry students
  ☆21Updated 3 years ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆54Updated last month
• hsidky / ann_sampling
  Learning free energy landscapes using artificial neural networks
  ☆14Updated 7 years ago
• qcscine / swoose
  ☆14Updated 2 weeks ago
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆24Updated 3 months ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆64Updated 2 years ago
• markovmodel / pyemma_tutorials
  How to analyze molecular dynamics data with PyEMMA
  ☆78Updated 6 years ago