Alternatives and similar repositories for Atomistic-Adversarial-Attacks:

Users that are interested in Atomistic-Adversarial-Attacks are comparing it to the libraries listed below

• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆40Updated last month
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆31Updated last year
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆47Updated last month
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆29Updated 3 months ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆25Updated last year
• atomistic-machine-learning / field_schnet
  ☆19Updated 2 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆43Updated 3 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆37Updated 7 months ago
• ibayashi-hikaru / allegro-legato
  Robust NN MD simulator
  ☆20Updated last year
• materials-data-facility / awesome-bayesian-optimization
  ☆39Updated 11 months ago
• molmd / mispr
  A software for automating materials science computations
  ☆30Updated last month
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆18Updated 2 years ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆42Updated last week
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆19Updated 5 years ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆70Updated 2 years ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆34Updated last year
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆17Updated 5 months ago
• a1k12 / moleculetda
  A framework for using topological data analysis to extract structure/symmetry from scientific systems.
  ☆25Updated 2 years ago
• zhenpengyao / Supramolecular_VAE
  ☆31Updated 4 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆32Updated 2 years ago
• muhrin / milad
  Moment Invariants Local Atomic Descriptor
  ☆31Updated 7 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated 3 weeks ago
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆14Updated 4 months ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆23Updated 4 years ago
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆19Updated 2 weeks ago
• whitead / symd
  N-Dimensional MD engine with symmetry group constraints written in C
  ☆47Updated 7 months ago
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆25Updated this week
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆23Updated last month
• BlauGroup / HiPRGen
  ☆22Updated 4 months ago