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) | 7.194 | 14.499 | 13.550 | 90.00 | 94.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.188 | 14.312 | 13.453 | 90.00 | 93.76 | 90.00 | -951.562 eV | 0.38% | Download CIF |
| MACE-OFF | P21/c (14) | 6.895 | 14.376 | 13.362 | 90.00 | 92.42 | 90.00 | -116070.932 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 7.194 | 14.509 | 13.559 | 90.00 | 94.11 | 90.00 | -947.557 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.648 | 14.374 | 12.385 | 90.00 | 92.85 | 90.00 | -951.747 eV | 2.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.085 | 14.556 | 12.896 | 90.00 | 90.15 | 90.00 | -116070.832 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.407 | 14.557 | 12.846 | 90.00 | 90.56 | 90.00 | -947.358 eV | 1.76% | 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.