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) | 33.921 | 6.456 | 20.567 | 90.00 | 111.50 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 33.348 | 6.523 | 20.372 | 90.00 | 114.79 | 90.00 | -2835.974 eV | 0.92% | Download CIF |
| MACE-OFF | C2/c (15) | 33.488 | 6.399 | 20.415 | 90.00 | 111.65 | 90.00 | -359055.642 kJ/mol | 0.50% | Download CIF |
| UMA Best | C2/c (15) | 33.936 | 6.493 | 20.590 | 90.00 | 111.44 | 90.00 | -2827.827 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.527 | 17.149 | 20.319 | 114.54 | 90.07 | 100.96 | -1418.005 eV | 46.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.390 | 17.413 | 20.261 | 114.63 | 90.01 | 100.56 | -179527.778 kJ/mol | 47.31% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.502 | 18.023 | 20.187 | 111.47 | 99.17 | 100.37 | -1413.501 eV | 47.73% | 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.