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) | 26.331 | 7.176 | 13.491 | 90.00 | 119.39 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 25.786 | 6.899 | 14.372 | 90.00 | 118.07 | 90.00 | -1482.412 eV | 2.20% | Download CIF |
| MACE-OFF | C2/c (15) | 25.957 | 7.139 | 13.318 | 90.00 | 118.85 | 90.00 | -182092.172 kJ/mol | 0.59% | Download CIF |
| UMA Best | C2/c (15) | 26.386 | 7.178 | 13.633 | 90.00 | 119.39 | 90.00 | -1475.677 eV | 0.22% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.784 | 6.899 | 14.371 | 90.00 | 118.06 | 90.00 | -1482.412 eV | 2.20% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.998 | 7.151 | 13.397 | 90.00 | 119.44 | 90.00 | -182092.163 kJ/mol | 0.39% | Download CIF |
| GAFF+UMA | C2/c (15) | 26.402 | 7.189 | 13.705 | 90.00 | 119.94 | 90.00 | -1475.713 eV | 0.39% | 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.