Da Vinci Labs

We run materials simulations for AI agents.

A Berkeley research lab for computational materials physics, we build MaterialsCodeGraph, an MCP server, and OpenMaterials, a public map of physics.

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Record

One result

Material: Si (diamond)
Quantity: Thermal conductivity
Method: Phonon BTE, direct inversion
Value: 147.0 W/(m K)
Measured: 156 W/(m K), 300 K, natural isotope abundance, bulk single crystal, Glassbrenner and Slack 1964
Code: kALDo
Conditions: 300 K, DFPT LDA, 19x19x19 q-grid, quantum statistics
Source: Barbalinardo et al., J. Appl. Phys. 128, 135104 (2020), p. 6
Record: f735a05c14db

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Products

MaterialsCodeGraph

MaterialsCodeGraph runs materials simulations for AI agents over MCP, with a binding token quote before every run and a permanent record after it.

Type: Hosted MCP server
Registry: com.materialscodegraph/mcg
Endpoint: https://api.materialscodegraph.com/mcp
Codes: GPUMD v4.7 (NEP89), Quantum ESPRESSO 7.5 (D3Q), xtb (GFN2-xTB), kALDo (direct BTE)
Site: materialscodegraph.com

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OpenMaterials

OpenMaterials is a versioned, content-addressed map of physical quantities.

Type: Public map, data CC BY 4.0, code Apache 2.0
Site: openmaterials.ai
Version: 9d1d27635859
Graph: 126 nodes, 289 links
Code representations: 33

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Working method

1
Reproduce a published reference within its stated error bars.
2
Canonicalize the ancestry and hash it into the record id.
3
Quote the whole bill before the run.
4
Write the record to OpenMaterials, versioned and content-addressed.

Stewardship: OpenMaterials-AI, a foundation in formation.
Mission: Build shared infrastructure for computational physics.

Publications

Giuseppe Barbalinardo is the first author and principal developer of kALDo (github.com/nanotheorygroup/kaldo, BSD-3-Clause, release 2.2.1, 2026-07-11).

2026: G. Barbalinardo, Z. Chen, D.A. Folkner et al.kALDo 2.0: Scalable thermal transport from first principles and machine learning potentials.Comput. Phys. Commun. 327, 110282 10.1016/j.cpc.2026.110282 arXiv:2602.23728
2021: G. Barbalinardo, Z. Chen, H. Dong et al.Ultrahigh convergent thermal conductivity of carbon nanotubes from comprehensive atomistic modeling.Phys. Rev. Lett. 127, 025902 10.1103/PhysRevLett.127.025902 arXiv:2103.10633
2021: N.W. Lundgren, G. Barbalinardo, D. DonadioMode localization and suppressed heat transport in amorphous alloys.Phys. Rev. B 103, 024204 10.1103/PhysRevB.103.024204 arXiv:2011.08318
2020: G. Barbalinardo, Z. Chen, N.W. Lundgren et al.Efficient anharmonic lattice dynamics calculations of thermal transport in crystalline and disordered solids.J. Appl. Phys. 128, 135104 10.1063/5.0020443 arXiv:2009.01967
2019: L. Isaeva, G. Barbalinardo, D. Donadio et al.Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach.Nat. Commun. 10, 3853 10.1038/s41467-019-11572-4 arXiv:1904.02255

Record f735a05c14db.

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Partnerships and research collaborations: [email protected]