Alternatives and similar repositories for applying-maths-book:

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

• SimonEnsemble / mpn_charges
  predicting charges on MOF atoms via a message passing MOFs
  ☆24Updated 4 years ago
• simongravelle / GOMC-inputs
  Input script for Monte Carlo (GCMC) simulations
  ☆17Updated 8 months ago
• WilmerLab / mofun
  ☆22Updated 2 years ago
• molmd / mispr
  A software for automating materials science computations
  ☆30Updated 3 weeks ago
• cmelab / GIXStapose
  An interactive structure viewer alongside its simulated diffraction pattern
  ☆18Updated 2 months ago
• lcmd-epfl / cell2mol
  ☆26Updated this week
• 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
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆31Updated 6 months ago
• radi0sus / orca_ir
  Plots IR spectra from from ORCA output files
  ☆19Updated 7 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 8 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 8 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 10 months ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 2 years ago
• zincware / rdkit2ase
  ☆11Updated this week
• diegonti / VASP-MXenes
  Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.
  ☆11Updated last year
• enze-chen / mi-book-2022
  Jupyter Book source files for 2022 MSD summer research internship.
  ☆12Updated last year
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆52Updated this week
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆26Updated last year
• selimsami / qforce
  ☆58Updated last month
• ltalirz / atomistic-software
  Tracking citations of atomistic simulation engines
  ☆20Updated 2 weeks ago
• tobacco-mofs / tobacco_1.0
  ☆17Updated 7 years ago
• atomisticnet / xas-tools
  Tools related to X-ray absorption spectroscopy (XAS)
  ☆19Updated 10 months ago
• kaueltzen / LLM_Hackathon_2024
  This repo contains code and data of our contribution to the 2024 LLM Hackathon, materials' property prediction from textual descriptions …
  ☆11Updated last year
• 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
• leelasd / LigParGen_2.3
  LigParGen python package version 2.3 (beta)
  ☆13Updated 2 weeks ago
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆19Updated last month
• lammpstutorials / lammpstutorials-article
  LAMMPS tutorials for both beginners and advanced users: the article
  ☆21Updated 3 weeks ago
• QChASM / SEQCROW
  Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…
  ☆28Updated this week
• wmfschneider / CBE60547
  Computational Chemistry
  ☆19Updated 5 years ago
• opencdft / cdftpy
  ☆13Updated 3 years ago