AI-Assisted Magnetic Materials Discovery
Rare-earth transition-metal magnetic materials generated and screened with ML potentials, then validated with spin-polarized DFT. Browse final candidates by chemistry, stability, magnetization, symmetry, and prototype relation.
Search formula, chemical system, rare earth, transition metal, DFT hull energy, or magnetization.
Open candidate structures in JSmol and download the final structure as CIF or POSCAR.
Rank candidates by DFT hull energy, μ0M, magnetic density, symmetry, and prototype relation.
Query by display_formula, chem_sys, rare_earth, mu0m_t, dft_ref_ehull, or prototype keys.
| aflow_anrl | aflow_anrl | |
| aflow_proto | AFLOW prototype label | |
| age | Time since creation | |
| calc_volume | Relaxed cell volume | ų |
| calculator | ASE-calculator name | |
| charge | Net charge in unit cell | |e| |
| chem_sys | Chemical system | |
| converged | Calculation convergence status | |
| crystal_system | crystal_system | |
| data_version | data_version | |
| dataset | Source dataset | |
| det_hall_number | det_hall_number | |
| det_pointgroup | det_pointgroup | |
| det_sg_symbol | Detected space-group symbol | |
| det_spg | Detected space-group number | |
| dft_epa | dft_epa | |
| dft_ref_ehull | DFT hull distance against Materials Project references | eV atom⁻¹ |
| display_formula | Reduced display formula | |
| ediff | ediff | |
| ediffg | ediffg | |
| encut | encut | |
| energy | Total energy | eV |
| family | Binary or ternary family | |
| featured | Highlighted candidate | |
| featured_reason | featured_reason | |
| final_dft_ehull | Final reconstructed DFT hull distance when available | eV atom⁻¹ |
| final_dft_ehull_available | final_dft_ehull_available | |
| fmax | Maximum force | eV/Å |
| formula | Chemical formula | |
| formula_units | Formula units in the relaxed cell | |
| frozen_4f | frozen_4f | |
| hull_definition | hull_definition | |
| ibrion | ibrion | |
| id | Uniqe row ID | |
| initial_mag_total | initial_mag_total | |
| interstitial_mag | interstitial_mag | |
| isif | isif | |
| ismear | ismear | |
| ispin | ispin | |
| mae_available | mae_available | |
| mag_abs | mag_abs | |
| mag_density | Magnetization density | μ_B Å⁻³ |
| mag_signed | mag_signed | |
| magmom | Magnetic moment | μ_B |
| magmom_setting | magmom_setting | |
| magnetism_type | magnetism_type | |
| mass | Sum of atomic masses in unit cell | au |
| match_type | Prototype relation / discovery category | |
| ml_ehull | ml_ehull | |
| ml_epa | ml_epa | |
| mu0m_t | Magnetic flux density μ₀M | T |
| natoms | Number of atoms | |
| natoms_calculated | Atoms in the calculated relaxed cell | |
| natoms_reduced | Atoms in the reduced formula | |
| nsw | nsw | |
| on_final_dft_hull | Final reconstructed DFT hull membership | |
| on_hull | on_hull | |
| oszicar_available | oszicar_available | |
| outcar_available | outcar_available | |
| parent_pearson | parent_pearson | |
| parent_prototype_formula | parent_prototype_formula | |
| parent_prototype_name | parent_prototype_name | |
| parent_sg_symbol | parent_sg_symbol | |
| parent_spg | parent_spg | |
| paw_family | paw_family | |
| pbc | Periodic boundary conditions | |
| pearson | Pearson symbol | |
| potcar_redistributable | potcar_redistributable | |
| publication_table | publication_table | |
| rare_earth | Rare-earth element | |
| rare_earth_4f_treatment | rare_earth_4f_treatment | |
| re_sublattice_mag | re_sublattice_mag | |
| re_tm_alignment | re_tm_alignment | |
| schema_version | schema_version | |
| selection_group | selection_group | |
| sid | sid | |
| sigma | sigma | |
| site_moments_available | site_moments_available | |
| smax | Maximum stress on unit cell | eV/ų |
| soc_included | soc_included | |
| source_spg | source_spg | |
| spg | spg | |
| sphere_mag_total | sphere_mag_total | |
| symmetry_match | symmetry_match | |
| symprec | symprec | |
| tm_sublattice_mag | tm_sublattice_mag | |
| uid | Magnet database identifier | |
| unique_id | Random (unique) ID | |
| user | Username | |
| vasprun_available | vasprun_available | |
| volume | Volume of unit cell | ų |
| web_id | web_id |
AI generation -> MLP screening -> spin-polarized DFT validation -> analysis.
RE: Sm, Y | TM: Co, Fe, Ni | dopants: Cr, Cu, Mn, Ti, V, Zn.
Collinear spin-polarized DFT records with relaxed structures and magnetic moments.
Anisotropy, coercivity, Curie temperature, and finite-temperature effects are not included in this database.