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| license: bsd-3-clause |
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| The MatQ dataset comprises near-equilibrium and out-of-equilibrium structures. |
| The 6,652,874 near-equilibrium structures comprise Materials Project crystals subject to strains of ±2%, ±4% and ±6% along |
| all crystallographic directions. The out-of-equilibrium structures were obtained from the OMat24 validation set of 1,025,361 structures. |
| The DImensionalityReduced Encoded Clusters with sTratified (DIRECT) sampling approach47 was then used to select 60,000 structures each |
| from the near-equilibrium and out-of-equilibrium sets that comprehensively covers the configuration space with minimal overlap, |
| significantly reducing the computational cost of reference data generation. |
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| Spin-polarized static DFT calculations were then performed using the Vienna Ab initio Simulation Package (VASP). |
| The generalized gradient approximation (GGA) PerdewBurke-Ernzerhof (PBE) functional was employed to describe |
| exchange-correlation interactions. The input files were generated using the “MatPESStaticSet” input set implemented |
| in the Python Materials Genomics (pymatgen) package,49 which has been carefully benchmarked to ensure well-converged |
| PES properties. The main parameters include a plane-wave kinetic energy cutoff of 680 eV, a k-spacing of 0.35 ̊A−1, |
| and an electronic convergence condition of 10−5 eV. DDEC6 charges were computed using chargemol (version: 09 26 2017) |
| from the DFT charge densities. The final MatQ dataset contains 114,445 structures, after excluding unconverged DFT |
| calculations and structures with extremely large force components (|Fx,y,z| > 50 eV ̊A−1). |
