Alternatives and similar repositories for xyz2tab

Users that are interested in xyz2tab are comparing it to the libraries listed below

• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆86Updated 3 weeks ago
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆53Updated 7 years ago
• MarsalekGroup / aml
  A... M... L...
  ☆53Updated 3 years ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆72Updated last year
• WMD-group / MacroDensity
  Python package to analyse electron density & electrostatic potential grids
  ☆89Updated 2 years ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆76Updated last week
• wojdyr / debyer
  Debye's scattering equation & other analysis of atomistic models.
  ☆57Updated 2 years ago
• cp2k / cp2k-input-tools
  Fully validating pure-python CP2K input file tools including preprocessing capabilities
  ☆56Updated 2 weeks ago
• ulissigroup / vasp-interactive
  ☆73Updated 2 years ago
• polyluxus / tools-for-g16.bash
  A collection of tools for the help with Gaussian 16.
  ☆34Updated 5 years ago
• CMMRLab / LUNAR
  ☆50Updated last week
• CederGroupHub / smol
  Statistical Mechanics on Lattices
  ☆91Updated last week
• velocirobbie / make-graphitics
  ☆45Updated 5 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.
  ☆59Updated 5 months ago
• vnquanvuong / DFTBparaopt
  DFTB parameter optimization tools
  ☆12Updated 2 years ago
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆44Updated 2 years ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆71Updated last week
• cp2k / cp2k-output-tools
  Python tools to handle CP2K output files
  ☆46Updated last week
• Iourarum / GOPY
  ☆30Updated 3 years ago
• SUNCAT-Center / CatKit
  General purpose tools for high-throughput catalysis
  ☆100Updated 7 months ago
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆97Updated 2 months ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆33Updated 2 years ago
• advancesoftcorp / lammps
  Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
  ☆62Updated 6 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated this week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆124Updated 3 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆64Updated last month
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆28Updated 2 years ago
• Ianiusha / Uselfuls_Scripts
  python scripts useful to users of computational chemistry software
  ☆43Updated 3 years ago
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆74Updated 6 months ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆39Updated 2 weeks ago