Machine-learning force-field (MLFF)–native molecular modeling platform
☆71Jun 4, 2026Updated last month
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☆93Jul 1, 2026Updated 2 weeks ago
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆11Dec 22, 2021Updated 4 years ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆200May 14, 2026Updated 2 months ago
- ORCA Python Interface☆180Jul 14, 2026Updated last week
- ALCHEMI Toolkit is a developer toolkit for accelerating training and inference for AI in chemistry and material science.☆117Updated 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.
- 👑 A lightweight molecular dynamics pipeline for running protein simulations on portable hardware☆52Mar 23, 2026Updated 3 months ago
- Light-weight tight-binding framework☆212Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆167Jul 13, 2026Updated last week
- A simple program to solve the Eyring Equation and first/second order kinetics.☆22Jun 23, 2025Updated last year
- AI-enhanced computational chemistry☆153Updated this week
- AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assistant, visual DAG …☆168Updated this week
- Python package for automated transition metal complex conformer generation☆24Dec 4, 2025Updated 7 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- A Python implementation of the direct MaxFlux method for transition state search☆44Updated this week
- 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.
- Repository for Q and Q-FEP modules☆26Updated this week
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆54Updated this week
- ASE calculator wrapper for g-xTB☆28Jul 4, 2025Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆120Updated this week
- Agent skills to run computational-chemistry tasks, used in OpenClaw☆108Jul 13, 2026Updated last week
- ☆31Jul 8, 2026Updated last week
- Building a DCA Frustratometer from scratch. Ultimately we aim to compare frustrated sites according to the DCA and AWSEM Frustratometers.☆15Jan 8, 2026Updated 6 months ago
- ☆34Updated this week
- Atomic Coordinate Toolkit for visualizing and editing atomic structures inside VS Code.☆20Updated this week
- 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.
- Publication-quality molecular graphics.☆576Updated this week
- ☆54Jul 2, 2026Updated 2 weeks ago
- Machine‑Learning / Molecular‑Mechanics (ML/MM) hybrid calculator and CLI toolset for Mechanistic Investigation of Enzymatic Reactions.☆17Jul 9, 2026Updated last week
- Equivariant machine learning model for predicting self-consistent Hubbard parameters☆18Apr 13, 2026Updated 3 months ago
- End-to-end Reaction-Path Modeling from PDB Structures Using Machine-Learning Interatomic Potentials☆15Jul 13, 2026Updated last week
- ☆80Jul 13, 2026Updated last week
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆22Jul 12, 2026Updated last week
- 💊 Cutting-edge automation of computational drug discovery pipelines☆37Jun 14, 2026Updated last month
- Universal machine-learning models for advanced atomistic simulations☆223Jul 9, 2026Updated last week
- 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.
- code for ZStruct-2☆16Aug 31, 2024Updated last year
- Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.☆16Mar 29, 2026Updated 3 months ago
- Software for automated molecular dynamics exploration☆116Updated this week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,281Updated this week
- ☆70Jul 9, 2026Updated last week
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆40Mar 9, 2026Updated 4 months ago
- Quantum-mechanical molecular representations☆30Jun 19, 2026Updated last month