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Documentation

Comprehensive guides, tutorials, and references for using MAPLE effectively in your computational chemistry workflows.

Tutorials & Guides

Browse documentation by category to find the information you need.

Getting Started

Input Setup

Tasks

Functions

Quick Reference

Common input keywords and their usage.

Model Selection

Use the #model keyword to select the ML potential for your calculation.

Keyword Model Elements
ani2x ANI-2x H, C, N, O, S, F, Cl
ani1x ANI-1x H, C, N, O
ani1ccx ANI-1ccx H, C, N, O
ani1xnr ANI-1xnr H, C, N, O
aimnet2 AIMNet2 Broad organic coverage
maceoff23s MACE-OFF23 (small) H, C, N, O, F, S, Cl
maceoff23m MACE-OFF23 (medium) H, C, N, O, F, S, Cl
maceoff23l MACE-OFF23 (large) H, C, N, O, F, S, Cl
egret EGRET Organic molecules
uma UMA Universal coverage

Task Types

Specify the calculation type using the #task(parameters) syntax. If no task is specified, MAPLE defaults to a single point calculation.

Keyword Task Description
#sp Single Point Energy and properties at a fixed geometry
#freq Frequency Vibrational analysis and thermochemistry
#opt(...) Optimization Geometry optimization with configurable method
#ts(...) Transition State Saddle point search
#scan(...) PES Scan Potential energy surface scan along coordinates
#irc(...) IRC Intrinsic reaction coordinate path following

Device Configuration

# Run on GPU (recommended for performance)
#device=gpu0

# Run on CPU
#device=cpu

# Enable D4 dispersion correction
#d4=true