Table 2 Summary of current benchmark categories and methods available in the JARVIS-Leaderboard at the time of writing

ES

DFT¹⁰⁶

VASP^81,82 (PBE⁸⁷, LDA¹⁰⁶, OptB88vdW¹⁰⁴,

Opt86BvdW¹⁰⁵, TBmBJ^83,84, SCAN¹⁰⁸, r2SCAN¹⁰⁹, HSE06¹¹⁰)

QE¹¹⁵ (PBE⁸⁷, PBEsol¹⁰⁷)

ABINIT^112,113,114 (PBE⁸⁷)

GPAW⁷⁹ (PBE⁸⁷, LDA¹⁰⁶, GLLB-sc⁷⁸)

QMC⁸⁵

QMCPACK⁸⁶ (DMC⁸⁵)

GW⁸⁰

VASP^81,82 (G₀W₀⁸⁰, GW₀⁸⁰)

TB⁹⁹

ThreeBodyTB.jl⁷² (Wannier90¹¹⁶)

AI

Descriptor

CFID¹⁸⁴, MagPie¹⁸⁵, MatMiner^67,97, crystal feature model¹⁸⁶,

ElemNet^{187,188,189,190}, IRNet^191,192,193, BRNet^194,195,196, SNAP¹²⁹

Graph-based

ALIGNN^76,77, CGCNN¹⁴³, SchNet¹⁴², AtomVision¹⁴⁴,

ChemNLP¹⁴⁵, DimeNet+^197,198, CHGNet¹³⁰, M3GNET⁹²

,

kgcnn_coGN⁷³, Potnet⁷⁴, Matformer⁷⁵

Transformers

OPT¹⁴⁶, GPT³⁰, T5¹⁴⁷

FF

LJ¹¹⁹

LAMMPS¹³¹ (2D-Liquid)

EAM¹¹⁷

LAMMPS¹³¹ (FCC-Al)

REBO¹²⁰

LAMMPS¹³¹ (Diamond-Si)

AMBER99sb-ildn¹⁹⁹

GROMACS²⁰⁰ (Alanine dipeptide)

CHARMM36m¹³⁷

GROMACS²⁰⁰ (α-aminoisobutyric acid)

QC

Algorithms

Qiskit⁹⁶ (VQE¹⁵³, VQD¹⁵⁴)

PennyLane^157,158 (VQE¹⁵³, VQD¹⁵⁴)

Circuits

Qiskit⁹⁶ (PauliTwo Design⁹⁶, SU(2)⁹⁶)

EXP

Diffraction

XRD (Bruker D8)

Manometry

CO₂ adsorption FACT lab⁹⁵

Vibroscopy

Kevlar FAVIMAT¹⁶⁸

Magnetometry

Susceptibility (PPMS)¹⁶⁸