SimpleAtom

Introduction

Getting started

The fastest way to run a MACE calculation is the hosted version — there is nothing to install. This page also covers running SimpleAtom locally, the four ways to provide a structure, and how to share a result.

Using the hosted version

The live app at mace-lake.vercel.app runs calculations on a remote backend. There is no local Python, no command line, and no account required — open the link and go straight to the calculator.

First calculation is slower

The first calculation on a given model takes roughly 30 seconds while the model checkpoint downloads. It is cached afterward, so subsequent runs are fast. See FAQ & troubleshooting for details.

Running locally

If you prefer to run SimpleAtom on your own machine — for example to use a local GPU, or to work offline — you’ll need Node.js 18+ for the frontend and Python 3.10+ for the backend.

git clone https://github.com/Jamessfks/mace.git && cd mace
npm install                    # frontend dependencies
pip install mace-torch ase     # backend (MACE + ASE)

npm run dev                    # starts the dev server

Open http://localhost:3000. Model checkpoints (~2 GB total across sizes) download on first use and are cached locally afterward. To confirm your local installation is scientifically correct, run the automated validation suite — see Validation & reproducibility.

python mace-api/validate_calculation.py --test

Providing a structure

The calculator at /calculate accepts a structure four ways:

  • Upload a file — drag and drop .xyz, .cif, .poscar, or .pdb. The parser auto-detects the format from the extension and reads atom count, chemical formula, bounding box, lattice vectors (for periodic systems), and any reference energies/forces embedded in extended XYZ metadata.
  • Pick from the catalog — choose one of 14 built-in benchmark structures spanning five categories, useful for quick tests or comparing models on a known system.
  • Paste a SMILES string — enter a SMILES notation for a molecule and SimpleAtom converts it to a 3D structure automatically.
  • Draw a molecule — use the built-in 2D/3D molecular editor to sketch a structure directly in the browser.

Note

Structures larger than 500 atoms may run slowly. If a file contains multiple frames (a trajectory), only the first frame is used.

Running your first calculation

  1. Provide a structure using any of the four methods above.
  2. Choose a foundation model (MACE-MP-0 or MACE-OFF, or upload your own checkpoint), a model size, and a calculation type — single-point, geometry optimization, or molecular dynamics.
  3. Click Calculate and wait for the result.
  4. Explore the five-tab dashboard — Summary, Forces, Energy, Structure, and Raw Data — with an interactive 3D viewer and charts.

The guided demo

Not sure where to start? Visit /calculate?demo=true — it preloads an ethanol molecule and walks you through each step of the interface, from structure to results.

Sharing results

Every calculation can be published as a permanent, citable link (a “MACE Link”) — for example mace-lake.vercel.app/r/gK7tabOE. Click Share Result after a run completes. Anyone with the link can view the full result dashboard, no login required, and shared results are immutable once created — the same link always shows the same result, which keeps citations stable.

Next steps

Once you have a result you trust, read Units & conventions to interpret the numbers correctly, and Validation & reproducibility to sanity-check it.
Previous← OverviewNextFoundation models →