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 | P212121 (19) | 9.674 | 9.762 | 22.502 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.519 | 9.757 | 22.226 | 90.00 | 90.00 | 90.00 | -1399.420 eV | 0.48% | Download CIF |
| MACE-OFF | P212121 (19) | 9.330 | 9.590 | 22.155 | 90.00 | 90.00 | 90.00 | -133808.651 kJ/mol | 1.14% | Download CIF |
| UMA Best | P212121 (19) | 9.547 | 9.702 | 22.545 | 90.00 | 90.00 | 90.00 | -1394.505 eV | 0.35% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.409 | 9.743 | 22.390 | 90.00 | 90.00 | 90.00 | -1399.259 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.289 | 9.612 | 22.174 | 90.00 | 90.00 | 90.00 | -133808.651 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.512 | 9.680 | 22.660 | 90.00 | 90.00 | 90.00 | -1394.432 eV | 0.54% | 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.