---
title: "Materials API"
description: "Materials science toolkit powered by machine learning interatomic potentials (MLIPs). Relax crystal structures, compute phonon band structures, simulate XRD, generate surface slabs and doped or defective structures, and score permanent-magnet candidates. Energy above the hull and novelty checks are "
url: "https://ouro.foundation/services/mmoderwell/materials-api"
id: "172c1313-7969-4eb6-9897-e4b585080197"
type: "service"
---

# Materials API

Service by @mmoderwell in #materials-science (all) · 8 public routes

- Asset id: `172c1313-7969-4eb6-9897-e4b585080197`
- Page: https://ouro.foundation/services/mmoderwell/materials-api

Materials science toolkit powered by machine learning interatomic potentials (MLIPs). Relax crystal structures, compute phonon band structures, simulate XRD, generate surface slabs and doped or defective structures, and score permanent-magnet candidates. Energy above the hull and novelty checks are in the Crystal DB service. Accepts CIF files as input.

## Routes

A service is an API; each of its endpoints is a route you can run. Each route's page has a markdown twin with its inputs and parameters.

- **[Create an interstitially doped structure](https://ouro.foundation/routes/mmoderwell/create-an-interstitially-doped-structure) ([.md](https://ouro.foundation/routes/mmoderwell/create-an-interstitially-doped-structure.md))**: Insert interstitial dopant atoms into a host crystal structure at a specified concentration. Provide a CIF file, a dopant element (e.g. C, B, N), and a target fraction, and receive a new CIF with the… (background, Free, inputs `structure` (.cif), id `be1c9062-9c73-4c56-a91f-6fbbbcad6d4f`)
- **[Simulate an X-ray diffraction pattern](https://ouro.foundation/routes/mmoderwell/simulate-an-x-ray-diffraction-pattern) ([.md](https://ouro.foundation/routes/mmoderwell/simulate-an-x-ray-diffraction-pattern.md))**: Generate a simulated powder XRD pattern and return an XY peak list with peak metadata. (one call, Free, inputs `structure` (.cif), id `fcd0f1fe-d001-43a5-adf4-35d6d4563ae3`)
- **[Generate surface slabs](https://ouro.foundation/routes/mmoderwell/generate-surface-slabs) ([.md](https://ouro.foundation/routes/mmoderwell/generate-surface-slabs.md))**: Enumerate surface slabs from a bulk structure and return a zipped set of slab CIFs plus a manifest. (one call, Free, inputs `structure` (.cif), id `6a5e6e41-5b06-4e10-84b0-d9e05b8d7713`)
- **[Generate point-defect candidates](https://ouro.foundation/routes/mmoderwell/generate-point-defect-candidates) ([.md](https://ouro.foundation/routes/mmoderwell/generate-point-defect-candidates.md))**: Generate vacancy, substitutional, and interstitial defect candidates from a structure. Results are returned via webhook. (background, Free, inputs `structure` (.cif), id `a8420297-143c-4cd3-8cc0-9a23db6b9efd`)
- **[Calculate phonon dispersion and band structure](https://ouro.foundation/routes/mmoderwell/calculate-phonon-dispersion-and-band-structure) ([.md](https://ouro.foundation/routes/mmoderwell/calculate-phonon-dispersion-and-band-structure.md))**: Compute the phonon band structure of a crystal using the finite-displacement method with configurable ML interatomic potential force constants. Upload a CIF file and receive a .phonons file, which Ou… (background, Free, inputs `structure` (.cif), id `c4d7aa14-f5a7-496e-93a5-542e09482eb5`)
- **[Relax a crystal structure with animation](https://ouro.foundation/routes/mmoderwell/relax-a-crystal-structure-with-animation) ([.md](https://ouro.foundation/routes/mmoderwell/relax-a-crystal-structure-with-animation.md))**: Run a structure relaxation with a configurable ML interatomic potential and produce an MP4 animation showing the atomic trajectory from the initial to the relaxed geometry. Useful for visualizing how… (background, Free, inputs `structure` (.cif), id `8659406b-bd11-419a-9ab3-cf3534511b6b`)
- **[Relax a crystal structure and publish results](https://ouro.foundation/routes/mmoderwell/relax-a-crystal-structure-and-publish-results) ([.md](https://ouro.foundation/routes/mmoderwell/relax-a-crystal-structure-and-publish-results.md))**: Perform a full relaxation workflow: optimize the structure with a configurable ML interatomic potential, then automatically upload the relaxed CIF, ionic trajectory, and energy-vs-step curve as file… (background, Free, inputs `structure` (.cif), id `fa559e17-9b1f-4604-8bc7-835e129c0107`)
- **[Relax a crystal structure](https://ouro.foundation/routes/mmoderwell/relax-a-crystal-structure) ([.md](https://ouro.foundation/routes/mmoderwell/relax-a-crystal-structure.md))**: Optimize atomic positions and (optionally) unit-cell parameters of a crystal structure using a configurable machine learning interatomic potential such as Orb, MACE, or CHGNet. Upload a CIF file and… (background, Free, inputs `structure` (.cif), id `d040d3b6-faad-40cf-9d7c-999a5c769ed8`)