Alternatives and similar repositories for skipatom:

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

• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆14Updated 4 months ago
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆40Updated this week
• 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
• originofmatter / MatGAN
  Generative deep learning model for inorganic materials
  ☆18Updated last year
• 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.
  ☆36Updated last year
• ibayashi-hikaru / allegro-legato
  Robust NN MD simulator
  ☆20Updated last year
• lrcfmd / ChemDASH
  Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments
  ☆22Updated last year
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• materialsproject / foundation
  ☆17Updated last month
• MDIL-SNU / SPINNER
  SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)
  ☆13Updated 7 months ago
• amirhajibabaei / AutoForce
  Sparse Gaussian Process Potentials
  ☆27Updated last week
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆25Updated 9 months ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆24Updated this week
• aryandeshwal / BO_of_COFs
  Python code for the paper Bayesian Optimization of Nanoporous Materials.
  ☆21Updated 2 years ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆46Updated 6 months ago
• ml-evs / this-material-does-not-exist
  Vote on whether you think predicted crystal structures could be synthesised
  ☆18Updated 7 months ago
• Ramprasad-Group / ML-DFT
  Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.
  ☆17Updated 6 months ago
• hackingmaterials / materials-coord
  MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms
  ☆17Updated last year
• Minoru938 / CSPML
  Original implementation of CSPML
  ☆23Updated 2 months ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆33Updated 2 months ago
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆47Updated this week
• libAtoms / workflow
  python workflow toolkit
  ☆37Updated 2 weeks ago
• sirmarcel / cmlkit
  tools for machine learning in condensed matter physics and quantum chemistry
  ☆34Updated 2 years ago
• zhenpengyao / Supramolecular_VAE
  ☆31Updated 4 years ago
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics
  ☆56Updated this week
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆43Updated 5 months ago
• lcmd-epfl / volcanic
  A program to automatically generate volcano plots for catalysis.
  ☆12Updated 3 months ago
• molmd / mispr
  A software for automating materials science computations
  ☆30Updated last month
• a-ws-m / unlockNN
  A Python package for adding uncertainties to neural network models of chemical systems.
  ☆25Updated 2 years ago
• MihailBogojeski / ml-dft
  A package for density functional approximation using machine learning.
  ☆25Updated 4 years ago