Alternatives and similar repositories for applying-maths-book

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

• selimsami / qforce
  ☆60Updated 3 weeks ago
• radi0sus / orca_ir
  Plots IR spectra from from ORCA output files
  ☆21Updated 10 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
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆79Updated 4 years ago
• TheoChem-VU / PyFrag
  ☆20Updated 3 weeks ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• SimonEnsemble / mpn_charges
  predicting charges on MOF atoms via a message passing MOFs
  ☆24Updated 4 years ago
• JFurness1 / EnergyLeveller
  A python script to plot an energy level diagram from an input file.
  ☆29Updated 4 years ago
• simongravelle / GOMC-inputs
  Input script for Monte Carlo (GCMC) simulations
  ☆19Updated 11 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆40Updated 11 months ago
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆107Updated 3 weeks ago
• pyiron / pyiron_atomistics
  pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
  ☆45Updated this week
• moleview / moleview
  MoleView: A Fast and lightweight plug-in for 3D molecular visualization
  ☆30Updated 6 months ago
• patonlab / Kinisot
  Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation
  ☆22Updated last year
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆26Updated last year
• molmd / mispr
  A software for automating materials science computations
  ☆31Updated last month
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated last week
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆50Updated last year
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆48Updated 8 months ago
• scikit-learn-contrib / scikit-matter
  A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities
  ☆86Updated 3 weeks ago
• peverati / ACCDB
  A Computational Chemistry DataBase
  ☆41Updated 4 years ago
• susilehtola / fosschemistry
  Computational chemistry with free and open source software
  ☆17Updated 3 years ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆32Updated 9 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• WilmerLab / mofun
  ☆23Updated 2 years ago
• usnistgov / pyPRISM
  A framework for conducting polymer reference interaction site model (PRISM) calculations
  ☆42Updated 4 years ago
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated last week
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆37Updated this week
• theochem / grid
  Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
  ☆69Updated 3 weeks ago
• grimme-lab / qc2-teaching
  Resources for teaching quantum chemistry courses in Bonn
  ☆41Updated 2 weeks ago