Alternatives and similar repositories for AdsorbML

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

• Open-Catalyst-Project / Open-Catalyst-Dataset
  Workflow for creating and analyzing the Open Catalyst Dataset
  ☆120Updated 10 months ago
• txie-93 / gdynet
  Unsupervised learning of atomic scale dynamics from molecular dynamics.
  ☆83Updated 3 years ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆80Updated 3 years ago
• AIforGreatGood / charge3net
  [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials
  ☆67Updated 9 months ago
• lrcfmd / ipcsp
  Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings
  ☆48Updated 2 years ago
• ulissigroup / amptorch
  AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch
  ☆61Updated 2 years ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆85Updated 2 years ago
• materialsproject / matbench
  Matbench: Benchmarks for materials science property prediction
  ☆177Updated last year
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 7 months ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆50Updated 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…
  ☆29Updated 5 years ago
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆51Updated this week
• xiaohang007 / SLICES
  SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS
  ☆127Updated last month
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆84Updated 5 years ago
• gomes-lab / Mat2Spec
  ☆29Updated 3 years ago
• kaist-amsg / Composition-Conditioned-Crystal-GAN
  Composition-Conditioned Crystal GAN pytorch code
  ☆43Updated 3 years ago
• MilesZhao / PGCGM
  Source code for generating materials with 20 space groups using PGCGM
  ☆34Updated 2 years ago
• txie-93 / polymernet
  ☆23Updated 3 years ago
• Teoroo-CMC / PiNN
  A Python library for building atomic neural networks
  ☆120Updated 2 months ago
• zhantaochen / phonondos_e3nn
  Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"
  ☆28Updated 3 years ago
• atomicarchitects / DeNS
  [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
  ☆39Updated 10 months ago
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆39Updated last month
• Ramprasad-Group / ML-DFT
  Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.
  ☆22Updated last year
• deepmodeling / CrystalFormer
  Space Group Informed Transformer for Crystalline Materials Generation
  ☆127Updated 4 months ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆70Updated last week
• molmod / psiflow
  scalable molecular simulation
  ☆139Updated last month
• bytedance / bamboo
  BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…
  ☆137Updated last month
• LLNL / graphite
  A repository for implementing graph network models based on atomic structures.
  ☆99Updated last year
• sparks-baird / mat_discover
  A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
  ☆45Updated last year
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆59Updated 2 months ago