rapmat 0.2.19

Rapmat - rapid materials discovery using MLIPs and random search

rapmat

Rapid materials discovery TUI tool, based on random crystal generation and machine learning interatomic potentials.

Features

• Random crystal structure search - generate candidate structures with PyXTal
• Multiple MLIP backends - relax them with MatterSim, NequIP or UPET

Installation

Nvidia GPU is highly recommended. Linux is recommended as well as all backends are currently supported on linux systems. Conda may be useful.

Linux

Install pytorch<2.10.0 with CUDA support if you have an NVIDIA GPU, otherwise skip this step:

pip install torch==2.9.1 torchvision --index-url https://download.pytorch.org/whl/cu126

Then install rapmat:

# basic install
pip install rapmat

# mattersim support
pip install rapmat[mattersim]

# all calculators at once
pip install rapmat[all-calculators]

Run its TUI:

rapmat

Windows

On windows systems only Upet and Mattersim (if built with prerequisites installed) MLIPs are supported. One of the ways to overcome windows limitations is WSL2, check Nvidia or Ubuntu guides.

Usage

Basic concepts

A study defines the system (e.g. Al-O) you are working on and the calculation settings like calculator, forces convergence criterion or pressure. A Run defines a specific formula x [formula units range]: e.g. Al2O3 x 6..8 constituting the unit cell being calculated.

Each run is assigned to its study. One study may have multiple runs, but not vice versa. Runs in one study may overlap, but you can view and perform actions such as deduplication or thickness filtering for only one run at a time.