learningmatter-mit / Atomistic-Adversarial-AttacksLinks
Code for performing adversarial attacks on atomistic systems using NN potentials
☆38Updated 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
Sorting:
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆43Updated last week
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆52Updated this week
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆15Updated 2 months ago
- Training Neural Network potentials through customizable routines in JAX.☆34Updated this week
- Training and evaluating machine learning models for atomistic systems.☆33Updated this week
- ☆32Updated 4 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
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆46Updated 3 years ago
- N-Dimensional MD engine with symmetry group constraints written in C☆48Updated 10 months ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 2 years ago
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆13Updated 3 years ago
- Robust NN MD simulator☆20Updated last year
- Zero Shot Molecular Generation via Similarity Kernels☆20Updated 3 weeks ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆36Updated 2 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆39Updated 10 months ago
- ☆25Updated 7 months ago
- A software for automating materials science computations☆30Updated last week
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 3 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆34Updated 6 months ago
- Equivariant machine learning interatomic potentials in JAX.☆73Updated last month
- The architector python package - for 3D metal complex design. C22085☆58Updated last week
- ☆23Updated last year
- ☆19Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Basis set optimization library for quantum chemistry☆35Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆20Updated 2 weeks ago
- Shared repo for trajectory analysis and infrastructure development☆19Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago