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) | 7.023 | 8.615 | 22.677 | 90.00 | 108.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.559 | 8.320 | 22.724 | 90.00 | 108.28 | 90.00 | -908.256 eV | 1.90% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.065 | 8.562 | 22.546 | 90.00 | 107.49 | 90.00 | -131637.347 kJ/mol | 0.34% | Download CIF |
| UMA | P21/c (14) | 7.303 | 8.699 | 22.783 | 90.00 | 108.19 | 90.00 | -904.703 eV | 0.92% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.374 | 7.284 | 18.497 | 90.00 | 90.74 | 90.00 | -909.617 eV | 12.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.215 | 8.450 | 21.370 | 90.00 | 100.60 | 90.00 | -131637.468 kJ/mol | 2.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.485 | 8.601 | 21.483 | 90.00 | 100.72 | 90.00 | -904.624 eV | 2.68% | 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.