Alternatives and similar repositories for pycdft:

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

• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆29Updated 2 years ago
• CCQC / summer-program
  Repository for all summer program related programs
  ☆44Updated last year
• compchem-cybertraining / Tutorials_Libra
  Tutorials showcasing various capabilities of Libra
  ☆21Updated 6 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆30Updated 6 months ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆31Updated this week
• abelcarreras / posym
  Point symmetry analysis tool for theoretical chemistry objects
  ☆20Updated 5 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…
  ☆71Updated 2 weeks ago
• jochym / abinitio-methods
  Lecture materials for: Ab initio methods in solid state physics.
  ☆21Updated 2 months ago
• bjmorgan / py-sc-fermi
  py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…
  ☆25Updated last month
• lanl / NEXMD
  ☆28Updated last year
• Quantum-Dynamics-Hub / libra-code
  ☆51Updated 2 weeks ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 years ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆35Updated last week
• ltalirz / asetk
  Toolkit using the Atomistic Simulation Environment (ASE)
  ☆19Updated 4 years ago
• libAtoms / GAP
  ☆41Updated this week
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆40Updated 8 months ago
• Sassafrass6 / PAOFLOW
  Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)
  ☆22Updated last year
• argonne-lcf / active-learning-md
  Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…
  ☆27Updated 3 years ago
• wasserman-group / n2v
  n2v: Density-to-potential Inversion Suite
  ☆22Updated 2 years ago
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆63Updated 3 weeks ago
• ifilot / pyqint
  Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
  ☆27Updated last week
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆59Updated 5 months ago
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆43Updated 4 months ago
• qmcurrents / gimic
  Gauge-including magnetically induced currents.
  ☆28Updated last year
• superstar54 / weas-widget
  A widget to visualize and edit atomic structures in Jupyter Notebook
  ☆27Updated this week
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 4 months ago
• tyst3273 / pynamic-structure-factor
  python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…
  ☆17Updated 2 weeks ago
• RMeli / Hartree-Fock
  Solution of Hartree-Fock equations within Pople's STO-3G basis set
  ☆36Updated 5 years ago
• fevangelista / CHEM532-ElectronicStructure-Notes
  Notes on Electronic Structure Theory (CHEM532)
  ☆25Updated 3 weeks ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆35Updated 4 months ago