Alternatives and similar repositories for Collection_of_Frequency_Scale_Factors

Users that are interested in Collection_of_Frequency_Scale_Factors are comparing it to the libraries listed below

• liyuanhe211 / Chemical_Kinetics_Calculator
  A simple program to solve the Eyring Equation and first/second order kinetics.
  ☆20Updated 2 years ago
• yuxiangwang321 / DensityCalculator
  A TCL code for the calculation of mass/number density of a system.
  ☆18Updated 11 months ago
• kolmank / interfaceff2gro
  A python script to prepare GROMACS input files using INTERFACE forcefield
  ☆24Updated 3 years ago
• XinChenQC / MEPplot
  A GUI program for plotting Minimal energy path on potential energy surface.
  ☆38Updated 4 years ago
• liyuanhe211 / Energy_Diagram_Plotter_CDXML
  A tool to create pixel-accurate energy diagrams as ChemDraw object
  ☆65Updated 4 months ago
• grimme-lab / xtbiff
  General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations
  ☆10Updated 3 years ago
• mssm-labmmol / pypolybuilder
  ☆27Updated 3 years ago
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆20Updated 3 years ago
• digital-chemistry-laboratory / multiwfn-mac-build
  A build recipe for Multiwfn on MacOS
  ☆31Updated this week
• Iourarum / GOPY
  ☆27Updated 2 years ago
• JunboLu / CP2K_kit
  ☆15Updated 2 years ago
• zhaoqy1996 / YARP
  ☆43Updated 2 years ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆31Updated 2 years ago
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆54Updated last month
• JacksonBurns / py2sambvca
  Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.
  ☆23Updated last year
• giorginolab / vmd_density_profile
  Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.
  ☆37Updated 2 years ago
• samuelymei / freeenergy
  ☆41Updated 3 months ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆51Updated 2 years ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 8 months ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆22Updated 4 years ago
• z-gong / mstk
  Molecular simulation toolkit
  ☆14Updated 3 weeks ago
• patonlab / Kinisot
  Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation
  ☆22Updated last year
• zorkzou / G2C4
  An interface program between Gaussian and CFour.
  ☆13Updated last year
• grimme-lab / xtb_docs
  ☆34Updated last month
• mlcclab / PyRAI2MD-hiam
  Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics
  ☆20Updated last month
• X1X1010 / XequiNet
  eXtended Equivairant Graph Neural Network
  ☆13Updated 2 weeks ago
• tommason14 / modified_polymatic
  ☆12Updated 2 years ago
• vladislavivanistsev / RTIL-FF
  Gromacs Topology Files for common Ionic Liquids
  ☆21Updated 6 months ago
• jaimergp / easymecp
  Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian
  ☆18Updated 4 years ago
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆42Updated 3 months ago