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) | 5.768 | 13.622 | 32.013 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.690 | 13.857 | 29.419 | 90.00 | 90.00 | 90.00 | -1644.399 eV | 1.86% | Download CIF |
| MACE-OFF | P212121 (19) | 5.645 | 13.634 | 31.168 | 90.00 | 90.00 | 90.00 | -187229.801 kJ/mol | 0.81% | Download CIF |
| UMA Best | P212121 (19) | 5.739 | 13.661 | 31.718 | 90.00 | 90.00 | 90.00 | -1637.771 eV | 0.29% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.690 | 13.879 | 29.347 | 90.00 | 90.00 | 90.00 | -1644.417 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.511 | 13.833 | 30.625 | 90.00 | 90.00 | 90.00 | -187230.067 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.623 | 13.900 | 31.152 | 90.00 | 90.00 | 90.00 | -1637.765 eV | 1.21% | 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.