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) | 9.540 | 9.378 | 21.402 | 90.00 | 92.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.464 | 9.151 | 21.439 | 90.00 | 91.96 | 90.00 | -1290.487 eV | 0.61% | Download CIF |
| MACE-OFF | P21/c (14) | 9.322 | 9.123 | 21.039 | 90.00 | 92.76 | 90.00 | -135584.946 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 9.519 | 9.352 | 21.394 | 90.00 | 92.51 | 90.00 | -1285.034 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.469 | 9.172 | 21.277 | 90.00 | 92.51 | 90.00 | -1290.348 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.359 | 9.191 | 21.056 | 90.00 | 93.64 | 90.00 | -135584.887 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.488 | 9.293 | 21.314 | 90.00 | 92.98 | 90.00 | -1285.013 eV | 0.36% | 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.