learningmatter-mit / Atomistic-Adversarial-Attacks
Code for performing adversarial attacks on atomistic systems using NN potentials
☆36Updated 2 years ago
Alternatives and similar repositories for Atomistic-Adversarial-Attacks:
Users that are interested in Atomistic-Adversarial-Attacks are comparing it to the libraries listed below
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆40Updated 2 weeks ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆49Updated last week
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago
- N-Dimensional MD engine with symmetry group constraints written in C☆47Updated 8 months ago
- ☆19Updated 2 years ago
- Huxel: Huckel model + JAX (parameter optimization)☆10Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆25Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆44Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- Robust NN MD simulator☆20Updated last year
- Equivariant machine learning interatomic potentials in JAX.☆72Updated last year
- Basis set optimization library for quantum chemistry☆34Updated last year
- ☆23Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆29Updated 2 years ago
- The architector python package - for 3D metal complex design. C22085☆44Updated last week
- ☆32Updated 4 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated 2 weeks ago
- A package for density functional approximation using machine learning.☆26Updated 4 years ago
- Training and evaluating machine learning models for atomistic systems.☆29Updated this week
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆30Updated 4 months ago
- Molecular mechanics systems and simulation data☆16Updated 10 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- Training Neural Network potentials through customizable routines in JAX.☆24Updated 2 months ago
- Computing representations for atomistic machine learning☆70Updated last month
- ☆24Updated last year
- ☆25Updated 5 months ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years ago