Alternatives and similar repositories for sharc

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

• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆73Updated last month
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆34Updated 2 weeks ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆42Updated last year
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆39Updated last month
• 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…
  ☆43Updated 5 months ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆41Updated 3 weeks ago
• lanl / NEXMD
  ☆30Updated last year
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated 5 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆111Updated 9 months ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆71Updated last month
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆61Updated this week
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆124Updated 2 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.
  ☆56Updated 2 weeks ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆31Updated 2 years ago
• compchem-cybertraining / Tutorials_Libra
  Tutorials showcasing various capabilities of Libra
  ☆23Updated last week
• Quantum-Dynamics-Hub / libra-code
  ☆52Updated last week
• zhangylch / REANN
  ☆60Updated 7 months ago
• erikkjellgren / SlowQuant
  ☆44Updated this week
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆67Updated 6 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆98Updated 3 weeks ago
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆82Updated last month
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆68Updated last year
• grimme-lab / g-xtb
  Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
  ☆88Updated last month
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆33Updated last month
• eljost / pysisyphus
  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
  ☆116Updated last week
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated 2 years ago
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆54Updated 3 years ago
• aoterodelaroza / critic2
  Analysis of quantum chemical interactions in molecules and solids.
  ☆109Updated last week
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 3 months ago
• libmbd / libmbd
  Many-body dispersion library
  ☆55Updated 10 months ago