sparks-baird / matbench-genmetrics

Related projects: ⓘ

• lantunes / CrystaLLM
  A Large Language Model of the CIF format for Crystal Structure Generation
  ☆48Updated last week
• Minoru938 / CSPML
  Original implementation of CSPML
  ☆18Updated 2 months ago
• hspark1212 / MOFreinforce
  A Reinforcement Framework for Inverse Design of MOFs
  ☆24Updated last month
• BingqingCheng / cace
  ☆39Updated 3 weeks ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆42Updated 4 months ago
• zhenpengyao / Supramolecular_VAE
  ☆30Updated 4 years ago
• RaymondZhurm / WyCryst
  Wyckoff Inorganic Crystal Generator Framework
  ☆12Updated last year
• antoniuk1 / SynthNN
  ☆13Updated last year
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆31Updated last week
• 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.
  ☆34Updated 11 months ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆29Updated 2 weeks ago
• libAtoms / workflow
  python workflow toolkit
  ☆31Updated 2 weeks ago
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆12Updated 4 months ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆34Updated this week
• zhantaochen / phonondos_e3nn
  Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"
  ☆27Updated 2 years ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆65Updated 2 years ago
• gomes-lab / Mat2Spec
  ☆27Updated 2 years ago
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆21Updated 3 months ago
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆9Updated last year
• killiansheriff / AtomisticReverseMonteCarlo
  OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.
  ☆21Updated this week
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆17Updated 2 years ago
• sparks-baird / mat_discover
  A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
  ☆37Updated 3 weeks ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆40Updated 11 months ago
• eltonpan / zeosyn_dataset
  ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-learning Rationalization of Hydrothermal Parameters (ACS Central Scien…
  ☆16Updated 5 months ago
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆24Updated 2 weeks ago
• Materials-Consortia / optimade-tutorial-exercises
  Tutorial exercises for the OPTIMADE API
  ☆14Updated 11 months ago
• jan-janssen / LangSim
  Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim
  ☆53Updated this week
• hhaoyan / mbtr
  A code for calculating MBTR molecule/crystal structure representation. (https://doi.org/10.1088/2632-2153/aca005)
  ☆11Updated last year
• mir-group / pair_allegro
  LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
  ☆34Updated 3 weeks ago
• muhrin / milad
  Moment Invariants Local Atomic Descriptor
  ☆30Updated 3 weeks ago