mace
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User Guide
Quick Start
User Guide
Introduction
Installation
Training
Evaluation
ASE calculator
MACE descriptors
OpenMM Interface
MACE in LAMMPS
Examples
Example scripts for training MACE models
Foundation models
mace
User Guide
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User Guide
Introduction
What is MACE ?
Installation
pip installation
conda installation
pip installation from source
Training
Script
Training files
Model
Reference energies
SWA and EMA
Data keys
Float precision
Set batch size
Validation parameters
Heterogeneous labels
Devices
Checkpoints
Evaluation
ASE calculator
Running MD simulations
MACE descriptors
OpenMM Interface
Manual Installation steps
Testing your Installation
Running MD simulations
MACE in LAMMPS
Preparing your model
Instructions for GPU
Instructions for CPU
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