polyluxus / tools-for-g09.bash

Related projects: ⓘ

• polyluxus / tools-for-g16.bash
  A collection of tools for the help with Gaussian 16.
  ☆28Updated 4 years ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆50Updated last month
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆36Updated 3 months ago
• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆64Updated last month
• grimme-lab / stda
  stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)
  ☆29Updated last year
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆51Updated last year
• ulissigroup / vasp-interactive
  ☆58Updated last year
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆57Updated last month
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆64Updated last month
• jcerezochem / fcc_tools
  Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)
  ☆10Updated last month
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆35Updated 2 months ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 2 years ago
• mogroupumd / aimd
  ☆40Updated 6 years ago
• MarsalekGroup / aml
  A... M... L...
  ☆45Updated 2 years ago
• radi0sus / xyz2tab
  Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
  ☆32Updated 6 months ago
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆35Updated last year
• patonlab / Kinisot
  Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation
  ☆20Updated 9 months ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆48Updated 2 years ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆64Updated last month
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆28Updated last year
• tobacco-mofs / tobacco_3.0
  ☆47Updated 3 years ago
• zorkzou / Molden2AIM
  Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
  ☆50Updated 6 months ago
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆74Updated last week
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆65Updated 9 months ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆28Updated this week
• robinzyb / cp2kdata
  cp2k postprocessing tools
  ☆55Updated last week
• avishart / CP2K_Editor
  CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…
  ☆52Updated 5 years ago
• via9a / neb_visualize
  script to visualize results from an ORCA NEB run
  ☆16Updated 7 months ago
• cp2k / cp2k-output-tools
  Python tools to handle CP2K output files
  ☆30Updated this week
• JFurness1 / EnergyLeveller
  A python script to plot an energy level diagram from an input file.
  ☆27Updated 3 years ago