MAPLE Logo MAPLE

Articles & News

Publications and release updates for the MAPLE project.

MAPLE Publications

Papers describing the MAPLE framework and its applications.

Framework — January 3, 2026 · ChemRxiv

MAPLE: A General Framework for Automated Molecular Modeling Across Machine Learning Potentials

Presents MAPLE as a comprehensive framework for automated molecular modeling that works seamlessly across different machine learning potentials, providing a unified interface for diverse computational chemistry applications.

Read on ChemRxiv →

News & Updates

Release announcements and project updates. See all releases on GitHub.

Release — April 1, 2026

MAPLE v0.1.3

Expanded MD workflows with NVT/NPT support, GROMACS-style MDP configuration, restart/trajectory improvements, task-aware UMA sizing, MACEPol integration, and IRC/debug cleanup.

Release notes on GitHub →
Release — February 7, 2026

MAPLE v0.1.1

Added AutoNEB with adaptive image insertion, NVE molecular dynamics, SDCG optimizer with GDIIS acceleration, new IRC integrators (EulerPC, HPC, LQA), rigid scan mode, and input/parser improvements.

Release notes on GitHub →
Release — December 31, 2025

MAPLE v0.1.0

First public release with frequency analysis, broad ML potential support (ANI, AIMNet2, MACE-OFF23, UMA), geometry optimization, transition state search, IRC, PES scan, solvation, constraints, GPU acceleration, and D4 dispersion.

Release notes on GitHub →