Testing out GCNN for charge prediction
☆12Nov 27, 2025Updated 11 months ago
Alternatives and similar repositories for nagl-mbis
Users that are interested in nagl-mbis are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆10Apr 19, 2026Updated 6 months ago
- Optimize classical force field parameters against reference data☆12Nov 5, 2026Updated last week
- PyTorch operations for use in creating machine learning interatomic potentials☆22Sep 15, 2026Updated last month
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆19Oct 17, 2024Updated 2 years ago
- Basis set files for the q-vSZPs basis set and its non-adaptive variant (qavg-vSZPs) together with guidelines how to use them.☆12Jul 7, 2026Updated 4 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Inputs, results, and pipeline code for Modular and Interoperable Workflows for Benchmarking Alchemical Binding Free Energy Calculation Me…☆11Nov 24, 2025Updated 11 months ago
- Protein-ligand unified metrics benchmark (PLUMB): dataset to benchmark force field and free energy methods☆12Aug 13, 2026Updated 2 months ago
- Code for "Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Dataset"☆12Apr 9, 2024Updated 2 years ago
- An engine for electrostatic ML embedding for multiscale modelling.☆32Updated this week
- Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)☆11Apr 11, 2024Updated 2 years ago
- Repository of Quantum Datasets Publicly Available☆70Jun 19, 2025Updated last year
- ☆10Oct 27, 2024Updated 2 years ago
- Implicit Machine Learning Force Fields☆12Oct 12, 2026Updated last month
- Benchmarks of Machine Learning Potentials☆12Apr 17, 2026Updated 6 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Universal PET models in JAX☆12Updated this week
- Scalable 2D GNN framework for molecular property prediction☆13Feb 4, 2026Updated 9 months ago
- ☆82Dec 15, 2025Updated 10 months ago
- neighbour list for particle simulations based on matscipy☆13Jun 13, 2026Updated 4 months ago
- Enhanced sampling algorithms for the active learning of machine learning interatomic potentials (ML-IPs), implemented in Julia.☆10Jan 31, 2025Updated last year
- faster docking☆21Apr 7, 2021Updated 5 years ago
- High level API for using machine learning models in OpenMM simulations☆188Oct 20, 2026Updated 3 weeks ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 7 months 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.
- VibroML: Machine-Learning Vibrational Analysis & Stability☆13Updated this week
- Refit espaloma with energies and forces☆10May 16, 2024Updated 2 years ago
- Free Parametrization for Small Molecules☆64Jun 30, 2026Updated 4 months ago
- ☆16Oct 31, 2026Updated last week
- Differentiably evaluate energies using SMIRNOFF force fields☆20Oct 28, 2026Updated 2 weeks ago
- Data for QM9 molecules and reactions with 76 functionals and 3 basis sets☆12Sep 6, 2022Updated 4 years ago
- ☆27Jul 30, 2025Updated last year
- Cheminformatics package from the Miranda-Quintana group☆23Sep 23, 2026Updated last month
- MACE-OFF23 models☆81Jan 29, 2025Updated last year
- 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.
- ☆16Jul 21, 2026Updated 3 months ago
- Flexible solvation benchmark and analysis tool for evaluating (implicit) solvation models on the large and conformationally flexible mole…☆15Apr 2, 2026Updated 7 months ago
- MLP training for molecular systems☆62Updated this week
- ☆14Sep 8, 2026Updated 2 months ago
- Input geometries and scripts for the paper Reliable and Efficient Automated Transition-State Searches with Machine-Learned Interatomic Po…☆12May 2, 2026Updated 6 months ago
- NN PES for reactions.☆11May 27, 2022Updated 4 years ago
- AIMNet-NSE model☆48Dec 17, 2023Updated 2 years ago
Are these results useful?