Alternatives and similar repositories for pimd-mooc

Users that are interested in pimd-mooc are comparing it to the libraries listed below

• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated 2 weeks ago
• dralgroup / MLinQCbook22
  ☆28Updated 3 years ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• velocirobbie / make-graphitics
  ☆45Updated 5 years ago
• i-pi / tutorials-schools
  ☆19Updated 4 years ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆77Updated 2 weeks ago
• lammpstutorials / lammpstutorials-article
  A Set of Tutorials for the LAMMPS Simulation Package
  ☆36Updated last month
• RMeli / Hartree-Fock
  Solution of Hartree-Fock equations within Pople's STO-3G basis set
  ☆39Updated 6 years ago
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆35Updated this week
• zhangylch / REANN
  ☆62Updated 11 months ago
• masayoshi-ogura / HDNNP
  high dimensional neural network potential
  ☆22Updated 2 years ago
• deepmodeling / DeePTB
  DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
  ☆91Updated this week
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆37Updated 8 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…
  ☆76Updated 5 months ago
• dftbplus / skprogs
  Basic programs for generating Slater-Koster files for the DFTB-method
  ☆27Updated 9 months ago
• CSIprinceton / workshop-july-2023
  Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
  ☆21Updated 2 years ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆27Updated 2 years ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆44Updated 4 months ago
• ulissigroup / vasp-interactive
  ☆71Updated 2 years ago
• lanl / NEXMD
  ☆33Updated last year
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆53Updated 7 years ago
• compchem-cybertraining / Tutorials_Libra
  Tutorials showcasing various capabilities of Libra
  ☆24Updated 2 weeks ago
• maise-guide / maise
  MAISE Module for Ab Initio Structure Evolution (MAISE)
  ☆35Updated last month
• Iourarum / GOPY
  ☆30Updated 2 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated 2 weeks ago
• MarsalekGroup / aml
  A... M... L...
  ☆51Updated 3 years ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆45Updated last year
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆30Updated 8 months ago
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆35Updated last week
• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆32Updated 3 years ago