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Level Properties Methods Size Atomic positions and nuclear charges, 10 kB I properties of free atoms, symmetry, Input: definition of material - temperature, pressure 1 MB Total energy, electron density, potential, Density-functional

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Level Properties Methods Size

I

Atomic positions and nuclear charges, properties of free atoms, symmetry, temperature, pressure Input: definition of material 10 kB

1 MB

II

Total energy, electron density, potential, wavefunctions, atomic forces, optimized geometry, elastic constants, etc. Density-functional theory (DFT) and ab initio molecular dynamics (MD) 10 MB

10 TB

III

Excitation energies, dielectric screening, matrix elements of Coulomb interaction, etc.

ptical spectra, electrical conductivity,

phonon spectra, thermal conductivity, etc. Many-body perturbation theory (MBPT), DF perturbation theory, ab initio MD 1 GB

1 TB

IV

Efficiency of solar cell, thermoelectric figure of merit, turn-over frequency of catalyst, etc. as a function of temperature and pressure Modeling, output derived from levels I-III 10 kB

1 MB

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S Seebeck coefficient s electronic conductivity k thermal conductivity

𝑎 = 𝜏 𝑇& 𝜆()

* + 𝜆,-

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Level Properties Methods Size

I

Atomic positions and nuclear charges, properties of free atoms, symmetry, temperature, pressure Input: definition of material gene 10 kB

1 MB

II

Total energy, electron density, potential, wavefunctions, atomic forces, optimized geometry, elastic constants, etc. Density-functional theory (DFT) and ab initio molecular dynamics (MD) 10 MB

10 TB

III

Excitation energies, dielectric screening, matrix elements of Coulomb interaction, etc.

ptical spectra, electrical conductivity,

phonon spectra, thermal conductivity, etc. Many-body perturbation theory (MBPT), DF perturbation theory, ab initio MD 1 GB

1 TB

IV

Efficiency of solar cell, thermoelectric figure of merit, turn-over frequency of catalyst, etc. as a function of temperature and pressure Modeling, output derived from levels I-III phenotype 10 kB

1 MB

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3 309 778

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The NoMaD Repository is a joint effort by the groups of Matthias Scheffler, FHI Berlin and Claudia Draxl, HU Berlin, and the Computer Center of the Max-Planck Society.

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LRZ Munich Alessandro De Vita Kings College London Claudia Draxl HU Berlin Daan Frenkel

Univ. Cambridge

MPSCD Garching Francesc Illas

Univ. Barcelona

CSC Helsinki BSC Barcelona Risto Nieminen Aalto Univ. Helsinki Ciaran Clissman Pintail Dublin Matthias Scheffler FHI Berlin Kristian Thygesen DTU Lyngby Angel Rubio MPSD Hamburg

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Existing resources Code-dependent data

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Sven Lubeck Andris Gulans

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K. Lejaeghere et al.,

Science 351, aad3000 (2016).

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https://molmod.ugent.be/deltacodesdft

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https://molmod.ugent.be/deltacodesdft

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K. Lejaeghere et al.,

Science 351, aad3000 (2016).

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Slide from S. Cottenier

K. Lejaeghere et al., Science 351, aad3000 (2016).

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Statistics

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Level Properties Methods Size

I

Atomic positions and nuclear charges, properties of free atoms, symmetry, temperature, pressure Input: definition of material 10 kB

II

Total energy, electron density, potential, wavefunctions, atomic forces, optimized geometry, elastic constants, etc. Density-functional theory (DFT) and ab initio molecular dynamics (MD) 10 MB

III

Excitation energies, dielectric screening, matrix elements of Coulomb interaction, etc.

phonon spectra, thermal conductivity, etc. Many-body perturbation theory (MBPT), DF perturbation theory, ab initio MD 1 GB

IV

Efficiency of solar cell, thermoelectric figure of merit, turn-over frequency of catalyst, etc. as a function of temperature and pressure Modeling, output derived from levels I-III 10 kB

S Seebeck coefficient s electronic conductivity k thermal conductivity

𝑎 = 𝜏 𝑇& 𝜆()

* + 𝜆,-

Level Properties Methods Size

I

Atomic positions and nuclear charges, properties of free atoms, symmetry, temperature, pressure Input: definition of material gene 10 kB

II

Total energy, electron density, potential, wavefunctions, atomic forces, optimized geometry, elastic constants, etc. Density-functional theory (DFT) and ab initio molecular dynamics (MD) 10 MB

III

Excitation energies, dielectric screening, matrix elements of Coulomb interaction, etc.

phonon spectra, thermal conductivity, etc. Many-body perturbation theory (MBPT), DF perturbation theory, ab initio MD 1 GB

IV

Efficiency of solar cell, thermoelectric figure of merit, turn-over frequency of catalyst, etc. as a function of temperature and pressure Modeling, output derived from levels I-III phenotype 10 kB

3 309 778

The NoMaD Repository is a joint effort by the groups of Matthias Scheffler, FHI Berlin and Claudia Draxl, HU Berlin, and the Computer Center of the Max-Planck Society.

LRZ Munich Alessandro De Vita Kings College London Claudia Draxl HU Berlin Daan Frenkel

MPSCD Garching Francesc Illas

CSC Helsinki BSC Barcelona Risto Nieminen Aalto Univ. Helsinki Ciaran Clissman Pintail Dublin Matthias Scheffler FHI Berlin Kristian Thygesen DTU Lyngby Angel Rubio MPSD Hamburg

Existing resources Code-dependent data

Sven Lubeck Andris Gulans

Science 351, aad3000 (2016).

https://molmod.ugent.be/deltacodesdft

https://molmod.ugent.be/deltacodesdft

Science 351, aad3000 (2016).

Slide from S. Cottenier

Statistics

This project has received funding from the European Union’s Horizon 2020 research and innovation programme, grant agreement No 676580.