Alternatives and similar repositories for applying-maths-book:

Users that are interested in applying-maths-book are comparing it to the libraries listed below

• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 7 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆37Updated 6 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆30Updated 6 months ago
• pythoninchemistry / intro_python_chemists
  An open-source, online textbook introducing Python programming to chemistry students
  ☆24Updated 4 years 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 2 months ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆43Updated 3 months ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆33Updated 2 years ago
• WilmerLab / mofun
  ☆21Updated last year
• selimsami / qforce
  ☆57Updated 2 months ago
• Allen-Tildesley / data
  Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…
  ☆15Updated 7 years ago
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated this week
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• lcmd-epfl / cell2mol
  ☆26Updated last month
• qcdb / qcdb
  quantum chemistry common driver and databases
  ☆16Updated 2 years ago
• SimonEnsemble / mpn_charges
  predicting charges on MOF atoms via a message passing MOFs
  ☆23Updated 4 years ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated 2 weeks ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago
• TheoChem-VU / PyFrag
  ☆18Updated 3 weeks ago
• spiwokv / metadynminer
  Package for reading, analysis and visualization of metadynamics HILLS
  ☆33Updated last year
• atomisticnet / xas-tools
  Tools related to X-ray absorption spectroscopy (XAS)
  ☆18Updated 7 months ago
• JFurness1 / EnergyLeveller
  A python script to plot an energy level diagram from an input file.
  ☆27Updated 4 years ago
• anooplab / pyar
  Python program for aggregation and reaction
  ☆21Updated 4 months ago
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆11Updated 4 months ago
• WMD-group / ASE-Tutorials
  Examples of using the Atomic Simulation Environment
  ☆33Updated 9 years ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆16Updated 3 months ago
• nomad-coe / electronic-parsers
  ☆19Updated 2 weeks ago
• spgarcica / rNets
  rNets: A standalone package to visualize reaction networks
  ☆14Updated 3 months ago
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆54Updated this week
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆30Updated 3 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆25Updated last year