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) | 7.050 | 10.661 | 12.070 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 7.050 | 10.661 | 12.070 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P212121 (19) | 7.063 | 10.751 | 11.761 | 90.00 | 90.00 | 90.00 | -118013.740 kJ/mol | 0.60% | Download CIF |
| UMA | P212121 (19) | 7.172 | 10.848 | 12.274 | 90.00 | 90.00 | 90.00 | -541.045 eV | 0.86% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.050 | 10.661 | 12.070 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.085 | 10.760 | 11.620 | 90.00 | 90.00 | 90.00 | -118013.744 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.166 | 10.850 | 12.281 | 90.00 | 90.00 | 90.00 | -541.044 eV | 0.86% | 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.