Alternatives and similar repositories for spectra

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

• epfl-theos / koopmans
  Implementation of Koopmans-compliant functionals in Quantum ESPRESSO
  ☆17Updated this week
• bjmorgan / bsym
  A Basic Symmetry Module (Python)
  ☆17Updated 2 months ago
• osscar-org / jupyterlab-mol-visualizer
  A JupyterLab launcher extension to view the molecular orbitals.
  ☆19Updated last year
• nomad-coe / electronic-parsers
  ☆23Updated last week
• mturiansky / abcv
  A python-based crystal viewer built upon the fresnel and pymatgen libraries.
  ☆16Updated last year
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆33Updated 6 months ago
• USCCACS / QXMD
  QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine
  ☆14Updated last year
• dilkins / TENSOAP
  Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
  ☆22Updated 11 months ago
• peverati / ACCDB
  A Computational Chemistry DataBase
  ☆45Updated 4 years ago
• pyflosic / pyflosic
  Python-based Fermi-Löwdin orbital self-interaction-correction
  ☆23Updated 3 years ago
• obackhouse / gmtkn
  GMTKN test sets in python
  ☆11Updated 4 years ago
• QEF / postqe
  ☆20Updated 2 years ago
• Matgenix / turbomoleio
  Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…
  ☆21Updated last year
• ltalirz / atomistic-software
  Tracking citations of atomistic simulation engines
  ☆26Updated 2 weeks ago
• piecuch-group / cct3
  CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…
  ☆13Updated 2 years ago
• radi0sus / orca_ir
  Plots IR spectra from from ORCA output files
  ☆22Updated last year
• pyscf / pyscf-forge
  pyscf-forge is a staging ground for code that may be suitable for pyscf-core
  ☆43Updated last week
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆33Updated last year
• berquist / chargemol
  2017-09-26 Linux source.
  ☆20Updated 4 years ago
• pprcht / gfnff
  A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.
  ☆16Updated last year
• jmsolano / denstoolkit
  DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…
  ☆19Updated 4 months ago
• abelcarreras / posym
  Point symmetry analysis tool for theoretical chemistry objects
  ☆21Updated last month
• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆32Updated 3 years ago
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆23Updated last week
• teixeirafilipe / vibAnalysis
  Tools for performing vibrational analysis on molecular systems.
  ☆18Updated 2 years ago
• wasserman-group / n2v
  n2v: Density-to-potential Inversion Suite
  ☆24Updated 3 years ago
• hema-ted / pycdft
  ☆30Updated 5 years ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆36Updated 7 months ago
• pyiron / pylammpsmpi
  Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…
  ☆36Updated last week
• a-ws-m / unlockNN
  A Python package for adding uncertainties to neural network models of chemical systems.
  ☆26Updated 3 years ago