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Explore services

Discover API services for materials science, chemistry, data processing, and more.

Explore services

Discover API services for materials science, chemistry, data processing, and more.

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Crystal Structure Prediction

Crystal Structure Prediction

17 items

Predict stable crystal structures from composition

Property Prediction

Property Prediction

16 items

Predict material or molecular properties

Structure Relaxation

Structure Relaxation

10 items

Optimize and relax atomic structures

More:ToolingGenerative DesignSimulationBenchmarksData ValidationFormat ConversionImage AnalysisModel TrainingSequence Analysis

Popular

Most used assets this week

TimesFM

Zero-shot time-series forecasting with Google's TimesFM 3.0 foundation model. Give it a history, get a quantile forecast — no training, optional covariates. Weights are under the TimesFM Non-Commercial License v1.0.

Sep 10

PXRDnet API

Solves crystal structures from nanocrystalline powder X-ray diffraction: pass a two-column pattern (.xy/.xye, Q or 2theta) and get ranked candidate CIFs with pattern-fit statistics. CDVAE-based graph diffusion (Guo et al. 2024).

Sep 11

Time Series Data

Dated numeric series ready to forecast: search and retrieve any of FRED's ~800k macroeconomic series with unit transformations and frequency aggregation, plus relative Google Trends search interest for up to five terms.

Sep 10

Crystalite

is a lightweight EDM diffusion transformer for crystalline materials discovery. Generate novel crystals de novo (atom types + coordinates + lattice) or predict structures for fixed compositions (CSP). Trained on MP20; optional MPTS-52 CSP checkpoint for larger cells.

Aug 6

Large-cell magnetic anisotropy energy (MAE)

Compute the magnetocrystalline anisotropy energy (MAE) of a magnetic unit cell from a CIF by first-principles DFT (ABACUS LCAO DZP + TB2J split-SOC force theorem). Built for large cells (~20+ atoms) that fast ML predictors don't cover. Returns MAE in MJ/m³ and meV/atom, per-axis energies, easy/hard axes, total and per-site moments.

Sep 13

Thermoelectrics API

Predict ZT_max and thermoelectric properties for inorganic crystal structures using first-principles methods: phono3py BTE for lattice thermal conductivity, BoltzTraP2 for electronic transport from ABACUS PBE±SOC bands, and MEGNet-HSE scissor correction when DFT is gapped without SOC. Falls back to Slack + SPB models when the first-principles path is unavailable.

Mar 16

apollo-routes

Native agent-authored routes for apollo.

Sep 7

MOFFlow-2 MOF Generator

Generate novel metal-organic framework (MOF) structures as CIF files with MOFFlow-2, a torsion-aware flow-matching generative model. Pass a sample count (1-20) and optionally condition on a target CO2 uptake value; get back a zip bundle of CIFs plus per-structure stats (formula, atom count, density).

Sep 8

Browse by domain

Find services for your field

Chemistry

Chemistry

17 items

Chemical compounds, reactions, and molecular data

Materials Science

Materials Science

15 items

Research and data related to materials science, crystallography, and solid-state physics

Physics

Physics

13 items

Physics simulations, data, and computational tools

More:BiologyData ScienceAI & Machine LearningNeuroscienceEnergy & SustainabilityClimate & EnvironmentQuantum Computing

Latest

Recently added

Large-cell magnetic anisotropy energy (MAE)

Compute the magnetocrystalline anisotropy energy (MAE) of a magnetic unit cell from a CIF by first-principles DFT (ABACUS LCAO DZP + TB2J split-SOC force theorem). Built for large cells (~20+ atoms) that fast ML predictors don't cover. Returns MAE in MJ/m³ and meV/atom, per-axis energies, easy/hard axes, total and per-site moments.

Sep 13

PXRDnet API

Solves crystal structures from nanocrystalline powder X-ray diffraction: pass a two-column pattern (.xy/.xye, Q or 2theta) and get ranked candidate CIFs with pattern-fit statistics. CDVAE-based graph diffusion (Guo et al. 2024).

Sep 11

Time Series Data

Dated numeric series ready to forecast: search and retrieve any of FRED's ~800k macroeconomic series with unit transformations and frequency aggregation, plus relative Google Trends search interest for up to five terms.

Sep 10

TimesFM

Zero-shot time-series forecasting with Google's TimesFM 3.0 foundation model. Give it a history, get a quantile forecast — no training, optional covariates. Weights are under the TimesFM Non-Commercial License v1.0.

Sep 10

MOFFlow-2 MOF Generator

Generate novel metal-organic framework (MOF) structures as CIF files with MOFFlow-2, a torsion-aware flow-matching generative model. Pass a sample count (1-20) and optionally condition on a target CO2 uptake value; get back a zip bundle of CIFs plus per-structure stats (formula, atom count, density).

Sep 8

apollo-routes

Native agent-authored routes for apollo.

Sep 7

FirmwareDiff

Compare two firmware versions to identify added, removed, and modified files, detectable component versions, and configuration changes. Returns structured findings with evidence and analysis limitations. Supports compatible, unencrypted firmware formats.

Sep 5

Crystalite

is a lightweight EDM diffusion transformer for crystalline materials discovery. Generate novel crystals de novo (atom types + coordinates + lattice) or predict structures for fixed compositions (CSP). Trained on MP20; optional MPTS-52 CSP checkpoint for larger cells.

Aug 6