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) | 10.105 | 13.530 | 13.602 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 10.661 | 13.532 | 13.126 | 90.00 | 90.00 | 90.00 | -593.714 eV | 1.50% | Download CIF |
| MACE-OFF | Fdd2 (43) | 10.589 | 15.040 | 12.923 | 90.00 | 90.00 | 90.00 | -202955.631 kJ/mol | 3.49% | Download CIF |
| UMA Best | Fdd2 (43) | 10.391 | 13.770 | 13.539 | 90.00 | 90.00 | 90.00 | -1185.114 eV | 0.85% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 10.667 | 13.513 | 13.117 | 90.00 | 90.00 | 90.00 | -593.716 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 12.843 | 10.660 | 9.897 | 90.00 | 129.69 | 90.00 | -101477.948 kJ/mol | 16.26% | Download CIF |
| GAFF+UMA | Cc (9) | 13.584 | 10.408 | 9.633 | 90.00 | 134.74 | 90.00 | -592.557 eV | 18.59% | 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.