Machine-learning force-field (MLFF)–native molecular modeling platform
☆78Oct 20, 2026Updated last week
Alternatives and similar repositories for MAPLE
Users that are interested in MAPLE are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆117Updated this week
- An engine for electrostatic ML embedding for multiscale modelling.☆31Oct 6, 2026Updated 3 weeks ago
- Interface enabling use of ANI-style, and other NN-IPs in the Amber molecular dynamics software suite. Works with both Amber engines, sand…☆18Updated this week
- Fast and Transferable MLIP Implicit Solvation☆19Oct 14, 2026Updated 2 weeks ago
- UMA – Pysisyphus Interface☆13Oct 2, 2026Updated 3 weeks 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.
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆11Dec 22, 2021Updated 4 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆132Updated this week
- PyTorch operations for use in creating machine learning interatomic potentials☆22Sep 15, 2026Updated last month
- Machine‑Learning / Molecular‑Mechanics (ML/MM) hybrid calculator and CLI toolset for Mechanistic Investigation of Enzymatic Reactions.☆25Updated this week
- Collection of shallow wrappers around popular Neural Network potentials for use with the NNPot interface in the GROMACS molecular simulat…☆21May 8, 2026Updated 5 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆212May 14, 2026Updated 5 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆187Sep 2, 2026Updated last month
- AI-enhanced computational chemistry☆167Sep 12, 2026Updated last month
- A PyQt5-based interactive tool for aligning and visualizing molecular analogs with customizable highlighting, transformations, and high-r…☆13Apr 29, 2026Updated 6 months 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.
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 7 months ago
- ORCA Python Interface☆195Updated this week
- Code for “Speculative Sampling For Faster Molecular Dynamics”.☆15Jul 28, 2026Updated 3 months ago
- Graph neural network for modeling multispecific antibody functional data☆14Feb 2, 2026Updated 8 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated 2 years ago
- End-to-end Reaction-Path Modeling from PDB Structures Using Machine-Learning Interatomic Potentials☆37Updated this week
- converting 3d molecular representations to 2d☆14Sep 10, 2026Updated last month
- ALCHEMI Toolkit is a developer toolkit for accelerating training and inference for AI in chemistry and material science.☆201Updated this week
- Repository for Q and Q-FEP modules☆27Updated this week
- 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.
- Light-weight tight-binding framework☆226Updated this week
- ☆22Jul 3, 2026Updated 3 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆56Updated this week
- This is an active learning framework that uses single-ended growing string method and neural networks to build machine learning forcefiel…☆14Sep 5, 2025Updated last year
- A simple program to solve the Eyring Equation and first/second order kinetics.☆22Jun 23, 2025Updated last year
- Molecular dynamics simulation skills for AI agents☆17Updated this week
- ☆10Apr 19, 2026Updated 6 months ago
- Predicting water moelcule placements on protein surfaces using flow matching conditioned on learned protein structure embeddings.☆17Sep 17, 2026Updated last month
- ☆14Sep 18, 2023Updated 3 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.
- ☆81Dec 15, 2025Updated 10 months ago
- A free and open platform for interactive benchmarking and simulations using machine learning interatomic potentials☆25Oct 14, 2026Updated 2 weeks ago
- AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assistant, visual DAG …☆207Oct 22, 2026Updated last week
- ☆35Aug 6, 2026Updated 2 months ago
- ☆10Feb 10, 2022Updated 4 years ago
- SlaKoNet: A Unified Slater-Koster Tight-Binding Framework Using Neural Network Infrastructure for the Periodic Table https://pubs.acs.org…☆15Aug 26, 2026Updated 2 months ago
- A Python and Machine Learning methods implementation for Crystal Structure Prediction and Diffraction Study☆13Apr 1, 2025Updated last year