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) | 6.021 | 15.771 | 21.051 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.811 | 16.074 | 20.614 | 90.00 | 90.00 | 90.00 | -1328.258 eV | 1.25% | Download CIF |
| MACE-OFF Best | P212121 (19) | 6.017 | 15.764 | 21.040 | 90.00 | 90.00 | 90.00 | -169948.876 kJ/mol | 0.03% | Download CIF |
| UMA | P212121 (19) | 6.043 | 15.850 | 21.136 | 90.00 | 90.00 | 90.00 | -1322.139 eV | 0.21% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.813 | 16.112 | 20.550 | 90.00 | 90.00 | 90.00 | -1328.234 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.819 | 16.036 | 20.948 | 90.00 | 90.00 | 90.00 | -169948.815 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.881 | 16.238 | 21.508 | 90.00 | 90.00 | 90.00 | -1321.987 eV | 1.24% | 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.