HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 8.449 | 12.964 | 12.848 | 90.00 | 129.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.761 | 12.925 | 12.971 | 90.00 | 131.72 | 90.00 | -751.263 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 8.251 | 12.662 | 12.648 | 90.00 | 128.26 | 90.00 | -70821.039 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 8.453 | 12.968 | 12.852 | 90.00 | 129.64 | 90.00 | -745.686 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.612 | 13.231 | 12.663 | 90.00 | 131.03 | 90.00 | -750.978 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.261 | 13.119 | 12.419 | 90.00 | 128.61 | 90.00 | -70820.993 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.491 | 13.262 | 12.751 | 90.00 | 129.95 | 90.00 | -745.567 eV | 0.62% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.