Alternatives and similar repositories for IR-Spectra

Users that are interested in IR-Spectra are comparing it to the libraries listed below

• Iourarum / GOPY
  ☆30Updated 2 years ago
• velocirobbie / make-graphitics
  ☆44Updated 5 years ago
• Chenghao-Wu / SMolSAT
  SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit
  ☆14Updated 7 months ago
• orlandoacevedo / DES
  Deep eutectic solvent force field parameters (OPLS-DES)
  ☆14Updated 3 years ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆64Updated 11 months ago
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆28Updated 4 years ago
• paduagroup / clandp
  Force field for ionic liquids
  ☆65Updated 2 months ago
• jag1g13 / pdb2lmp
  Convert PDB files to LAMMPS data and force field files.
  ☆18Updated 7 years ago
• simongravelle / pyplot-perso
  Personal functions for making Pyplot Python figures
  ☆18Updated 10 months ago
• CMMRLab / LUNAR
  ☆42Updated 2 weeks ago
• vladislavivanistsev / RTIL-FF
  Gromacs Topology Files for common Ionic Liquids
  ☆21Updated 8 months ago
• XinChenQC / MEPplot
  A GUI program for plotting Minimal energy path on potential energy surface.
  ☆38Updated 4 years ago
• paduagroup / tutorial-lmp
  Running a molecular simulation with the polarizable force field in LAMMPS
  ☆19Updated 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 3 months ago
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆13Updated 2 years ago
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆52Updated 7 years ago
• yuxiangwang321 / DensityCalculator
  A TCL code for the calculation of mass/number density of a system.
  ☆19Updated last year
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆20Updated last month
• SarkisovGitHub / PoreBlazer
  PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…
  ☆54Updated last year
• giorginolab / vmd_density_profile
  Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.
  ☆37Updated 2 years ago
• mme-ucl / CmuMD
  CmuMD implementation for PLUMED2
  ☆19Updated last year
• mtap-research / data-repository
  Simulation data, analysis notebook, and codes to reproduce our work
  ☆11Updated last week
• plumed / conda
  Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)
  ☆11Updated last year
• bio-phys / cnt-gaff
  Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amb…
  ☆23Updated 5 years ago
• tgraphite / reax_tools
  A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.
  ☆53Updated last month
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆39Updated 2 years ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆31Updated 2 years ago
• tommason14 / modified_polymatic
  ☆14Updated 3 years ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆28Updated 4 months ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 10 months ago