Alternatives and similar repositories for polypy

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

• MihailBogojeski / ml-dft
  A package for density functional approximation using machine learning.
  ☆27Updated 5 years ago
• nlesc-nano / auto-FOX
  A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
  ☆11Updated last year
• JFurness1 / EnergyLeveller
  A python script to plot an energy level diagram from an input file.
  ☆29Updated 4 years ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆27Updated last year
• metatensor / metatrain
  Train, fine-tune, and manipulate machine learning models for atomistic systems
  ☆44Updated this week
• crcollins / molml
  A library to interface molecules and machine learning.
  ☆62Updated 6 years ago
• cstein / neb
  Nudged-Elastic Band implementation in python
  ☆25Updated 8 years ago
• sparks-baird / xtal2png
  Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
  ☆37Updated 2 years ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆50Updated last year
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆40Updated 3 years ago
• TheoChem-VU / PyFrag
  ☆21Updated this week
• funkymunkycool / Cube-Toolz
  Python tool to manipulate Gaussian cube files
  ☆47Updated 2 years ago
• Madsen-s-research-group / neuralil-public-releases
  Public releases of the NeuralIL differentiable neural-network force field
  ☆13Updated last year
• lmmentel / ase-espresso
  ase interface for Quantum Espresso
  ☆22Updated 4 years ago
• AI-multimodal / Lightshow
  A one-stop-shop for handling data in computational spectroscopy
  ☆16Updated this week
• BingqingCheng / Mapping-the-space-of-materials-and-molecules
  ☆12Updated 5 years ago
• molmod / tamkin
  TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.
  ☆23Updated last year
• molmod / molmod
  MolMod is a collection of molecular modelling tools for python.
  ☆60Updated last year
• ferchault / APDFT
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Updated 2 years ago
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆69Updated last year
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆125Updated 2 years ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆82Updated last year
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆25Updated 3 years ago
• bio-phys / pydiffusion
  Analyse Rotational Diffusion Tensor from MD Simulations
  ☆21Updated 11 months ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆68Updated last month
• RMeli / irc
  Transfrormation between Cartesian coordinates and redundant internal coordinates
  ☆25Updated 3 years ago
• WardLT / applied-ai-for-materials
  Course materials for "Applied AI for Materials Science and Engineering"
  ☆67Updated 3 years ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆32Updated 11 months ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 3 months ago