Alternatives and similar repositories for StructRepGen

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

• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆40Updated 2 years ago
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆35Updated 9 months ago
• zhenpengyao / Supramolecular_VAE
  ☆33Updated 5 years ago
• AC-BO-Hackathon / ac-bo-hackathon.github.io
  ☆10Updated 3 months ago
• majhas / self-refining-dft
  ☆25Updated last month
• atomicarchitects / symphony
  [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation
  ☆26Updated 6 months ago
• a1k12 / moleculetda
  A framework for using topological data analysis to extract structure/symmetry from scientific systems.
  ☆25Updated 3 years ago
• microsoft / MOFDiff
  Coarse-grained Diffusion for Metal-Organic Framework Design
  ☆51Updated last year
• lamalab-org / MatText
  Text-based modeling of materials.
  ☆32Updated 9 months ago
• lamalab-org / structuregraph-helpers
  Helpers for working with pymatgen structure graphs.
  ☆12Updated 7 months ago
• hoffmannjordan / Encoding-Decoding-3D-Crystals
  "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…
  ☆34Updated 5 years ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆44Updated 3 months ago
• lamalab-org / chembench-paper
  ☆25Updated 7 months ago
• orlandoacevedo / GAML
  Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
  ☆15Updated 4 years ago
• atomicarchitects / DeNS
  [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
  ☆38Updated 7 months ago
• sudarshanv01 / coeffnet
  Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.
  ☆11Updated last year
• ulissigroup / amptorch
  AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch
  ☆60Updated 2 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
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆31Updated last year
• ciankingston / mordred_descriptors
  ☆11Updated 3 years ago
• wwang2 / ML4MolEng
  Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).
  ☆14Updated 4 years ago
• BlauGroup / HiPRGen
  ☆26Updated 10 months ago
• e3nn / e3nn-tutorial-mrs-fall-2021
  e3nn tutorial for Materials Research Society Fall Meeting 2021
  ☆13Updated 3 years ago
• THGLab / MLHessian-TSopt
  ☆18Updated last year
• learningmatter-mit / liflow
  Flow matching for accelerated simulation of atomic transport
  ☆13Updated 7 months ago
• zrqiao / torch-gauge
  A light-weight PyTorch extension for equivariant deep learning
  ☆17Updated 7 months ago
• aspuru-guzik-group / Pasithea
  Deep Molecular Dreaming
  ☆26Updated last year
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆82Updated 2 years ago
• txie-93 / gdynet
  Unsupervised learning of atomic scale dynamics from molecular dynamics.
  ☆81Updated 3 years ago
• Ramprasad-Group / ML-DFT
  Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.
  ☆21Updated last year