gaox-qd / pysoc

Related projects ⓘ

Alternatives and complementary repositories for pysoc

• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆72Updated last month
• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆69Updated last week
• compchem-cybertraining / Tutorials_Libra
  Tutorials showcasing various capabilities of Libra
  ☆21Updated 3 months ago
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆30Updated 4 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆53Updated last year
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆66Updated 3 months ago
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated 2 months ago
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆45Updated 2 years ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆29Updated last year
• MarsalekGroup / aml
  A... M... L...
  ☆47Updated 2 years ago
• grimme-lab / stda
  stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)
  ☆31Updated last year
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆51Updated 3 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆69Updated 3 weeks ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆40Updated last month
• dftbplus / skprogs
  Basic programs for generating Slater-Koster files for the DFTB-method
  ☆25Updated this week
• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆29Updated 2 years ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆30Updated 3 months ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆66Updated this week
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 2 years ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆61Updated 2 weeks ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆57Updated 6 months ago
• polyluxus / tools-for-g16.bash
  A collection of tools for the help with Gaussian 16.
  ☆29Updated 4 years ago
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆61Updated this week
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆20Updated last year
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆31Updated 2 months ago
• grimme-lab / xtb_docs
  ☆35Updated this week
• Quantum-Dynamics-Hub / libra-code
  ☆51Updated this week
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆32Updated 10 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆34Updated 2 weeks ago
• zhangylch / REANN
  ☆55Updated 6 months ago