Alternatives and similar repositories for ml-dft

Users that are interested in ml-dft are comparing it to the libraries listed below

• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆43Updated this week
• dilkins / TENSOAP
  Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
  ☆20Updated 8 months ago
• semodi / neuralxc
  Implementation of a machine learned density functional
  ☆35Updated last year
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 2 months ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆68Updated last year
• molmd / mispr
  A software for automating materials science computations
  ☆33Updated last week
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆82Updated 4 years ago
• JFurness1 / EnergyLeveller
  A python script to plot an energy level diagram from an input file.
  ☆29Updated 4 years ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆82Updated last year
• libAtoms / GAP
  ☆44Updated 5 months ago
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆38Updated last week
• funkymunkycool / Cube-Toolz
  Python tool to manipulate Gaussian cube files
  ☆47Updated 2 years ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 3 months ago
• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆21Updated 11 months ago
• 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…
  ☆28Updated 3 years ago
• cstein / neb
  Nudged-Elastic Band implementation in python
  ☆25Updated 8 years ago
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆49Updated last week
• sirmarcel / cmlkit
  tools for machine learning in condensed matter physics and quantum chemistry
  ☆33Updated 3 years ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆40Updated 3 years ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆73Updated 2 weeks ago
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 5 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆55Updated this week
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆68Updated last year
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• atomisticnet / MLP-beginners-guide
  Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
  ☆28Updated 4 years ago
• lrcfmd / ElMD
  The Element Movers Distance for chemical composition similarity
  ☆35Updated 6 months ago
• t-young31 / gap-train
  Gaussian Approximation Potential Training
  ☆17Updated 3 years ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆32Updated 11 months ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆48Updated last year