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) | 22.545 | 10.624 | 17.593 | 90.00 | 116.32 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.385 | 10.435 | 17.159 | 90.00 | 115.35 | 90.00 | -2365.894 eV | 0.92% | Download CIF |
| MACE-OFF | C2/c (15) | 22.583 | 10.536 | 17.412 | 90.00 | 116.53 | 90.00 | -289518.921 kJ/mol | 0.36% | Download CIF |
| UMA Best | C2/c (15) | 22.726 | 10.667 | 17.587 | 90.00 | 116.08 | 90.00 | -2352.995 eV | 0.23% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.422 | 10.469 | 17.050 | 90.00 | 114.67 | 90.00 | -2365.872 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.462 | 10.521 | 17.115 | 90.00 | 114.76 | 90.00 | -289519.037 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | C2/c (15) | 22.795 | 10.730 | 17.523 | 90.00 | 115.07 | 90.00 | -2353.010 eV | 0.53% | 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.