Alternatives and similar repositories for cdftpy

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

• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆77Updated last month
• nbwilding / DFT
  A classical Density Functional Theory code to calculate the properties of hard spheres or Lennard-Jones particles in planar geometry i.e.…
  ☆17Updated 8 months ago
• GOMC-WSU / GOMC
  GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
  ☆84Updated last week
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆73Updated this week
• lammpstutorials / lammpstutorials-article
  A Set of Tutorials for the LAMMPS Simulation Package
  ☆36Updated last month
• selimsami / qforce
  ☆62Updated 3 months ago
• marykcoe / cDFT_Package
  A python package for classical Density Functional Theory (cDFT). This package allows you to find the equilibrium density profile of an in…
  ☆26Updated 3 years ago
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆82Updated 5 years ago
• Allen-Tildesley / data
  Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…
  ☆15Updated 8 years ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆44Updated 3 months ago
• cmelab / GIXStapose
  An interactive structure viewer alongside its simulated diffraction pattern
  ☆19Updated 2 weeks ago
• peverati / ACCDB
  A Computational Chemistry DataBase
  ☆43Updated 4 years ago
• velocirobbie / make-graphitics
  ☆45Updated 5 years ago
• dmorse / pscfpp
  Polymer Self-Consistent Field Theory (C++/CUDA version)
  ☆38Updated this week
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆38Updated 2 weeks ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆54Updated last month
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆68Updated this week
• rk-lindsey / chimes_calculator
  Tools to interface ChIMES with various external codes.
  ☆22Updated 2 months ago
• mssm-labmmol / pypolybuilder
  ☆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
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated last year
• molmod / yaff
  Yaff is yet another force-field code
  ☆37Updated 3 years ago
• radi0sus / orca_ir
  Plots IR spectra from from ORCA output files
  ☆22Updated last year
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆43Updated 2 weeks ago
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆35Updated last month
• CMMRLab / LUNAR
  ☆48Updated this week
• CSIprinceton / workshop-july-2020
  Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020
  ☆22Updated 5 years 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…
  ☆45Updated 2 weeks ago
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆71Updated last year
• sirmarcel / cmlkit
  tools for machine learning in condensed matter physics and quantum chemistry
  ☆33Updated 3 years ago