ulissigroup / amptorch

Related projects ⓘ

Alternatives and complementary repositories for amptorch

• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆66Updated 2 years ago
• zhantaochen / phonondos_e3nn
  Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"
  ☆27Updated 2 years ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆45Updated 6 months ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆41Updated last year
• BingqingCheng / ab-initio-thermodynamics-of-water
  “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…
  ☆24Updated 4 years ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆41Updated 2 months ago
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆71Updated 4 years ago
• AIforGreatGood / charge3net
  Higher-order equivariant neural networks for charge density prediction in materials
  ☆38Updated 3 weeks ago
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆31Updated 2 weeks ago
• txie-93 / gdynet
  Unsupervised learning of atomic scale dynamics from molecular dynamics.
  ☆78Updated 2 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆43Updated last week
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆58Updated last month
• mir-group / pair_allegro
  LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
  ☆35Updated last month
• Open-Catalyst-Project / AdsorbML
  Corresponding dataset and tools for the AdsorbML manuscript.
  ☆37Updated 6 months ago
• isayev / COMP6
  COMP6 Benchmark dataset for ML potentials
  ☆39Updated 6 years ago
• Open-Catalyst-Project / Open-Catalyst-Dataset
  Workflow for creating and analyzing the Open Catalyst Dataset
  ☆93Updated 5 months ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆61Updated last year
• kjappelbaum / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆44Updated 2 months ago
• scikit-learn-contrib / scikit-matter
  A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities
  ☆77Updated last month
• qcscine / chemoton
  ☆44Updated 2 months ago
• molmd / mispr
  A software for automating materials science computations
  ☆30Updated 4 months ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆24Updated 11 months ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆62Updated this week
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆45Updated this week
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆34Updated 5 months ago
• kaist-amsg / Synthesizability-PU-CGCNN
  ☆24Updated 2 years ago
• muhrin / milad
  Moment Invariants Local Atomic Descriptor
  ☆30Updated 3 months ago
• sirmarcel / cmlkit
  tools for machine learning in condensed matter physics and quantum chemistry
  ☆34Updated 2 years ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆92Updated this week
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆37Updated last week