Alternatives and similar repositories for Course-QuantumChemistryLab:

Users that are interested in Course-QuantumChemistryLab are comparing it to the libraries listed below

• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆52Updated 3 years ago
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆100Updated 2 weeks ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆41Updated 10 months ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆66Updated 4 months ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆69Updated this week
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆36Updated 7 months ago
• 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…
  ☆73Updated 2 months ago
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆76Updated 4 years ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆56Updated 3 months ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆79Updated 3 weeks ago
• 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…
  ☆42Updated 2 months ago
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆30Updated last month
• erikkjellgren / SlowQuant
  ☆43Updated last week
• abelcarreras / PyQchem
  Python interface for Q-Chem
  ☆22Updated last month
• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆30Updated 2 years ago
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆35Updated last week
• CCQC / summer-program
  Repository for all summer program related programs
  ☆45Updated last year
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆86Updated this week
• smparker / mudslide
  Python implementation of Tully's Fewest Switches Surface Hopping
  ☆18Updated 6 months ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 6 months ago
• carlosborca / CrystaLattE
  Set of scripts to automate the calculation of crystal lattice energies.
  ☆14Updated 6 months ago
• compchem-cybertraining / Tutorials_Libra
  Tutorials showcasing various capabilities of Libra
  ☆23Updated last month
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆51Updated 2 years ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆34Updated last year
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated 2 months ago
• lanl / NEXMD
  ☆30Updated last year
• selimsami / qforce
  ☆58Updated 2 weeks ago
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆75Updated last month
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆52Updated 2 months ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆36Updated last month