Alternatives and similar repositories for amptorch

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

• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆83Updated 3 years ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆63Updated 2 months ago
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆84Updated 5 years ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆52Updated last year
• ACEsuit / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆51Updated last week
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 9 months ago
• zhantaochen / phonondos_e3nn
  Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"
  ☆28Updated 3 years ago
• zhenpengyao / Supramolecular_VAE
  ☆35Updated 4 months ago
• atomind-ai / mlip-arena
  🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …
  ☆88Updated last month
• gomes-lab / Mat2Spec
  ☆29Updated 3 years ago
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆39Updated 2 months ago
• richardjgowers / zeoplusplus
  Mirror of http://zeoplusplus.org/
  ☆13Updated 7 years ago
• txie-93 / gdynet
  Unsupervised learning of atomic scale dynamics from molecular dynamics.
  ☆85Updated 4 years ago
• metatensor / metatrain
  Train, fine-tune, and manipulate machine learning models for atomistic systems
  ☆54Updated this week
• molmd / mispr
  A software for automating materials science computations
  ☆33Updated 3 months 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.
  ☆38Updated 2 years ago
• 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…
  ☆29Updated 5 years ago
• sirmarcel / cmlkit
  tools for machine learning in condensed matter physics and quantum chemistry
  ☆33Updated 3 years ago
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆19Updated 3 years 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
  ☆91Updated last week
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆96Updated last month
• CompRhys / aviary
  The Wren sits on its Roost in the Aviary.
  ☆61Updated 3 weeks ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆72Updated this week
• atomicarchitects / phonax
  ☆21Updated last year
• kaist-amsg / Synthesizability-PU-CGCNN
  ☆35Updated 3 years ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆40Updated 3 years ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆79Updated last week
• CompRhys / roost
  Representation Learning from Stoichiometry
  ☆60Updated 3 years ago
• ppdebreuck / modnet
  MODNet: a framework for machine learning materials properties
  ☆103Updated 8 months ago