MAchine-learning Potential for Landscape Exploration (MAPLE)

MAPLE Concept

MAPLE is a machine-learning-potential-native computational chemistry toolkit for geometry optimization, transition-state search, reaction-path analysis, molecular dynamics, and related post-processing workflows.

Core Capabilities

| Category | Methods | |----------|---------| | Optimization | L-BFGS, RFO, SD, CG, SD-CG, GDIIS | | Transition State | NEB, CI-NEB, P-RFO, Dimer, String/GSM, AutoNEB | | Reaction Path | IRC with GS, LQA, HPC, EulerPC | | Dynamics | NVE, NVT, NPT | | Analysis | Frequency, PES Scan, Single Point | | ML Potentials | ANI, AIMNet2, MACE, MACEPol, UMA | | Extras | D4 dispersion, GBSA solvation, PBC, restart files, DCD output |

Installation

Requirements

Python >= 3.9
PyTorch >= 2.0
CUDA-capable GPU recommended for production workloads

Install MAPLE

git clone https://github.com/ClickFF/MAPLE.git
cd MAPLE
pip install -e .

Install Dependencies

# Core scientific stack
pip install numpy scipy matplotlib ase

# PyTorch example: CUDA 11.8
pip install torch --index-url https://download.pytorch.org/whl/cu118

# CPU-only PyTorch
pip install torch --index-url https://download.pytorch.org/whl/cpu

# ML potentials
pip install fairchem-core

Quick Start

Command Line

maple input.inp
maple input.inp output.out
maple --version
maple md nve

Minimal Example

#model=uma(size=uma-s-1p2)
#opt(method=lbfgs)
#device=gpu0

C   -0.748   0.014   0.025
C    0.748  -0.014  -0.025
O    1.170   0.016   1.330
H   -1.155  -0.888  -0.460
H   -1.096   0.888  -0.530
H   -1.155   0.049   1.065
H    1.148  -0.912   0.457
H    1.096   0.869   0.513
H    0.802   0.842   1.742

Input Overview

Header Keywords

#model=<model>
#<task>(options)
#device=<device>

Common Tasks

| Header | Description | |--------|-------------| | #opt(method=lbfgs) | Geometry optimization | | #sp | Single-point energy | | #ts(method=neb) | Transition-state search | | #freq | Frequency analysis | | #irc(method=gs) | Intrinsic reaction coordinate | | #scan(method=lbfgs) | PES scan | | #md(ensemble=nvt,mdp=nvt.mdp) | Molecular dynamics |

Coordinates

Inline coordinates:

#model=uma
#sp

C   0.000   0.000   0.000
H   1.089   0.000   0.000
...

External coordinates:

XYZ /path/to/molecule.xyz

Multi-structure jobs such as NEB accept multiple XYZ records.

Documentation

Website: https://www.maplechem.org/
Release history: https://github.com/ClickFF/MAPLE/releases
Architecture notes: ARCHITECTURE.md

Citation

https://github.com/ClickFF/MAPLE

Contributing

Fork the repository.
Create a feature branch.
Make changes with clear commits.
Open a pull request.

Acknowledgments

Version: 0.1.2
Status: Active Development
Updated: April 2026

MAPLE

Install / Use

README