An engine for electrostatic ML embedding for multiscale modelling.
☆27Mar 24, 2026Updated last month
Alternatives and similar repositories for emle-engine
Users that are interested in emle-engine are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Scripts to interface TorchANI NNP with NAMD☆32Updated this week
- MLP training for molecular systems☆59Apr 14, 2026Updated 2 weeks ago
- ☆24May 19, 2022Updated 3 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Jan 6, 2025Updated last year
- DEPRECATED — migrated to isayevlab/aimnetcentral☆170Apr 11, 2026Updated 3 weeks 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.
- Sire Molecular Simulations Framework☆65Updated this week
- ☆50Sep 5, 2024Updated last year
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 3 weeks ago
- A Python library for constructing polymer topologies and coordinates☆19Sep 23, 2025Updated 7 months ago
- rule-based virtual polymer library generator☆50Dec 23, 2025Updated 4 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆29Aug 27, 2025Updated 8 months ago
- Particle-mesh based calculations of long-range interactions in JAX☆27Apr 18, 2026Updated 2 weeks ago
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations☆31Nov 11, 2025Updated 5 months ago
- LoQI: Low Energy QM Informed Conformer Generation☆57Mar 10, 2026Updated last month
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆32Nov 10, 2023Updated 2 years ago
- OMNI-P2x: A universal neural network potential for excited states☆13Mar 19, 2026Updated last month
- ☆14Sep 18, 2023Updated 2 years ago
- High level API for using machine learning models in OpenMM simulations☆163Updated this week
- The integrated tempering sampling as a bias in PLUMED2☆11Jan 15, 2021Updated 5 years ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Mar 17, 2026Updated last month
- Adaptive string method implementation in AmberTools23 and Amber22☆15Jan 7, 2025Updated last year
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- MOPAC wrapper providing the PM6-ML correction☆22Mar 23, 2026Updated last month
- 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.
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆41Mar 13, 2023Updated 3 years ago
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated 11 months ago
- Tool to compute bond and angle force field parameters with the Seminario method☆14Apr 15, 2018Updated 8 years ago
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆18Sep 5, 2024Updated last year
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Aug 9, 2022Updated 3 years ago
- ParametrizANI - Fast, Accurate and Free Dihedral Parametrization in the Cloud with TorchANI☆22Jul 28, 2025Updated 9 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Jul 28, 2025Updated 9 months ago
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆192Apr 7, 2026Updated 3 weeks ago
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆42May 1, 2023Updated 3 years 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.
- ☆34Oct 18, 2024Updated last year
- MACE-OFF23 models☆65Jan 29, 2025Updated last year
- ☆12Mar 30, 2026Updated last month
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆298Feb 12, 2026Updated 2 months ago
- An automated framework for generating optimized partial charges for molecules☆40Apr 6, 2026Updated 3 weeks ago
- Pretrained model for molecular wavefunctions☆58Apr 21, 2026Updated last week
- eXtended Equivairant Graph Neural Network☆15Jul 23, 2025Updated 9 months ago