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.
| 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 |
- Python >= 3.9
- PyTorch >= 2.0
- CUDA-capable GPU recommended for production workloads
git clone https://github.com/ClickFF/MAPLE.git
cd MAPLE
pip install -e .# 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-coremaple input.inp
maple input.inp output.out
maple --version
maple md nve#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
#model=<model>
#<task>(options)
#device=<device>
| 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 |
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.
- Website: https://www.maplechem.org/
- Release history: https://github.com/ClickFF/MAPLE/releases
- Architecture notes: ARCHITECTURE.md
https://github.com/ClickFF/MAPLE
- Fork the repository.
- Create a feature branch.
- Make changes with clear commits.
- Open a pull request.
Version: 0.1.2
Status: Active Development
Updated: April 2026