NN PES for reactions.
☆11May 27, 2022Updated 4 years ago
Alternatives and similar repositories for NNREAX
Users that are interested in NNREAX are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆11Dec 20, 2023Updated 2 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆43Aug 10, 2026Updated last week
- PyTorch Autodiff DFT-D3 Implementation.☆25Aug 10, 2026Updated last week
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 4 years ago
- Databases and Interoperability in Quantum Chemistry☆13Feb 15, 2018Updated 8 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆16Jul 3, 2025Updated last year
- The official code-release for the Suiren Foundation Model.☆17Jun 24, 2026Updated last month
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Jun 30, 2020Updated 6 years ago
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 7 years ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆14May 29, 2020Updated 6 years ago
- Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.☆14Nov 6, 2012Updated 13 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆21Aug 30, 2022Updated 3 years ago
- Efficient approach for evaluating the sensitivity of ignition delay time. Implement with Cantera/Python☆19Apr 21, 2020Updated 6 years ago
- Interpretable learning for electrode-voltage prediction and design of multivalent metal-ion batteries☆11Jan 2, 2022Updated 4 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- High-performance operations for neural network potentials☆102Jun 9, 2026Updated 2 months ago
- Inner- and Outer Recursive Neural Networks for Chemoinformatics☆32Jun 27, 2021Updated 5 years ago
- ☆18Jul 29, 2024Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Apr 26, 2023Updated 3 years ago
- TerraForged for modern MC versions☆25Jul 27, 2026Updated 3 weeks ago
- Amons-based quantum machine learning for quantum chemistry☆26Nov 4, 2025Updated 9 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 4 years ago
- Installation steps for various programs like VASP, LAMMPS, Quantum Espresso, Siesta in parallel☆16Jul 26, 2020Updated 6 years ago
- A trivial demo of chemical regioselectivity prediction via machine learning☆14May 22, 2024Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Research repository for the proposed equivariant graph attention network that operates on large biomolecules proposed by Le et al. (2022)☆20Dec 1, 2022Updated 3 years ago
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆30May 13, 2025Updated last year
- EDM: E(3) Equivariant Diffusion Model for Molecule Generation in 3D☆28Jan 31, 2023Updated 3 years ago
- Electron-passing neural networks for charge partitioning in quantum chemistry☆10Dec 21, 2022Updated 3 years ago
- ☆14Jan 10, 2023Updated 3 years ago
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- Numerical framework for reacting systems with detailed kinetic mechanisms☆21Mar 29, 2026Updated 4 months ago
- Set of utilities for using Quantum-Espresso with ASE and ipython notebooks.☆12Jul 31, 2017Updated 9 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆14Oct 27, 2015Updated 10 years ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆228Updated this week
- Quantum to Molecular Mechanics (Q2MM)☆25May 8, 2026Updated 3 months ago
- Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2☆21Apr 9, 2021Updated 5 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆41Oct 3, 2022Updated 3 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 3 months ago
- A generalized deep learning approach for local structure identification in molecular simulations. See https://doi.org/10.1039/C9SC02097G …☆18Jun 25, 2020Updated 6 years ago