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 | Pna21 (33) | 11.070 | 24.420 | 5.831 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 9.841 | 24.142 | 6.079 | 90.00 | 90.00 | 90.00 | -1071.496 eV | 2.75% | Download CIF |
| MACE-OFF | Pna21 (33) | 6.997 | 24.843 | 6.791 | 90.00 | 90.00 | 90.00 | -114859.753 kJ/mol | 9.16% | Download CIF |
| UMA Best | Pna21 (33) | 10.961 | 24.357 | 5.782 | 90.00 | 90.00 | 90.00 | -1067.336 eV | 0.35% | Download CIF |
| GAFF+MACE | Pna21 (33) | 10.907 | 23.855 | 5.695 | 90.00 | 90.00 | 90.00 | -1070.740 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 10.968 | 24.101 | 5.761 | 90.00 | 90.00 | 90.00 | -115996.203 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | Pna21 (33) | 11.145 | 24.295 | 5.762 | 90.00 | 90.00 | 90.00 | -1067.152 eV | 0.40% | 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.