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 | C2/c (15) | 14.900 | 15.552 | 12.099 | 90.00 | 125.07 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.543 | 14.273 | 12.262 | 90.00 | 124.45 | 90.00 | -1566.038 eV | 2.05% | Download CIF |
| MACE-OFF | C2/c (15) | 14.439 | 15.464 | 11.565 | 90.00 | 123.53 | 90.00 | -178915.684 kJ/mol | 1.49% | Download CIF |
| UMA Best | C2/c (15) | 14.839 | 15.525 | 12.082 | 90.00 | 124.93 | 90.00 | -1555.975 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.170 | 10.218 | 12.120 | 111.80 | 112.76 | 92.56 | -782.037 eV | 14.43% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.275 | 10.698 | 12.010 | 112.62 | 108.25 | 98.42 | -89457.352 kJ/mol | 14.93% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.462 | 10.734 | 12.445 | 112.60 | 109.79 | 96.90 | -777.192 eV | 14.75% | 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.