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 | Fdd2 (43) | 20.418 | 25.919 | 8.013 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 19.415 | 25.004 | 7.793 | 90.00 | 90.00 | 90.00 | -2761.551 eV | 1.86% | Download CIF |
| MACE-OFF | Fdd2 (43) | 19.760 | 25.452 | 7.907 | 90.00 | 90.00 | 90.00 | -308290.074 kJ/mol | 1.06% | Download CIF |
| UMA Best | Fdd2 (43) | 20.420 | 25.923 | 8.014 | 90.00 | 90.00 | 90.00 | -2746.329 eV | 0.01% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 17.009 | 27.223 | 7.733 | 90.00 | 90.00 | 90.00 | -2763.299 eV | 4.20% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 18.840 | 27.536 | 7.496 | 90.00 | 90.00 | 90.00 | -308290.206 kJ/mol | 3.40% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 19.210 | 27.473 | 7.694 | 90.00 | 90.00 | 90.00 | -2746.410 eV | 2.65% | 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.