Code for performing adversarial attacks on atomistic systems using NN potentials
☆41Oct 3, 2022Updated 3 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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).☆15May 15, 2021Updated 5 years ago
- Neural Network Force Field based on PyTorch☆293Jul 13, 2026Updated 2 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆88May 6, 2022Updated 4 years ago
- Pytorch differentiable molecular dynamics☆188Sep 5, 2022Updated 4 years ago
- ☆13May 28, 2026Updated 3 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- More efficient and faster version of pyscal☆31Sep 13, 2026Updated last week
- Intergrating Atomistic Skills into Agentic IDEs (Cursor, Claude Code, Google Antigravity, OpenClaw, etc)☆172Sep 14, 2026Updated last week
- ☆21Aug 16, 2019Updated 7 years ago
- ☆14Jan 10, 2023Updated 3 years ago
- Active Learning for Machine Learning Potentials☆71Jun 20, 2026Updated 3 months ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆34May 4, 2026Updated 4 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆35Aug 13, 2026Updated last month
- Computing representations for atomistic machine learning☆83Jul 22, 2026Updated 2 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆107Jan 28, 2026Updated 7 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆12Sep 9, 2020Updated 6 years ago
- Deprecated - see `pair_nequip_allegro`☆44Apr 25, 2025Updated last year
- Descriptors (isometry invariants) of crystals based on geometry.☆43Sep 6, 2026Updated 2 weeks ago
- train and use graph-based ML models of potential energy surfaces☆131Sep 15, 2026Updated last week
- An open-source active learning framework for training machine-learned interatomic potentials☆47Updated this week
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆19Oct 17, 2024Updated last year
- An implementation of SchNet in JAX and JAX-MD.☆17Apr 5, 2022Updated 4 years ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆719Apr 21, 2026Updated 5 months ago
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Nov 10, 2021Updated 4 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆77Oct 23, 2023Updated 2 years ago
- A collection of basic routines for Molecular Dynamics simulations implemented in Julia☆13Nov 4, 2025Updated 10 months ago
- High-performance operations for neural network potentials☆102Jun 9, 2026Updated 3 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆67Apr 1, 2026Updated 5 months ago
- ☆35Feb 12, 2025Updated last year
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆21Aug 30, 2022Updated 4 years ago
- ☆18Mar 17, 2025Updated last year
- Tensor Atomic/Edge Cluster Expansion☆67Updated this week
- BERTOS: transformer for oxidation state prediction☆16Aug 21, 2026Updated last month
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- NN PES for reactions.☆11May 27, 2022Updated 4 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆115Oct 30, 2024Updated last year
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆69Apr 11, 2022Updated 4 years ago
- Training neural network potentials☆482Aug 14, 2026Updated last month
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆21Mar 13, 2023Updated 3 years ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 12 years ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆169Jun 13, 2025Updated last year