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 | P42bc (106) | 12.897 | 12.897 | 8.008 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P42bc (106) | 12.113 | 12.113 | 8.510 | 90.00 | 90.00 | 90.00 | -876.786 eV | 3.07% | Download CIF |
| MACE-OFF Best | P42bc (106) | 12.865 | 12.865 | 8.004 | 90.00 | 90.00 | 90.00 | -150696.125 kJ/mol | 0.09% | Download CIF |
| UMA | P42bc (106) | 12.999 | 12.999 | 8.063 | 90.00 | 90.00 | 90.00 | -869.342 eV | 0.38% | Download CIF |
| GAFF+MACE | P42bc (106) | 12.118 | 12.118 | 8.592 | 90.00 | 90.00 | 90.00 | -876.770 eV | 3.23% | Download CIF |
| GAFF+MACE-OFF | P42bc (106) | 12.277 | 12.277 | 8.536 | 90.00 | 90.00 | 90.00 | -150696.035 kJ/mol | 2.70% | Download CIF |
| GAFF+UMA | P42bc (106) | 12.902 | 12.902 | 8.175 | 90.00 | 90.00 | 90.00 | -869.329 eV | 0.36% | 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.