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) | 4.410 | 21.103 | 21.860 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.378 | 20.863 | 21.798 | 90.00 | 90.00 | 90.00 | -1315.202 eV | 0.36% | Download CIF |
| MACE-OFF | P212121 (19) | 3.873 | 21.285 | 21.947 | 90.00 | 90.00 | 90.00 | -176762.889 kJ/mol | 2.24% | Download CIF |
| UMA Best | P212121 (19) | 4.409 | 21.102 | 21.857 | 90.00 | 90.00 | 90.00 | -1310.186 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.327 | 20.698 | 21.951 | 90.00 | 90.00 | 90.00 | -1315.175 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.272 | 20.762 | 21.450 | 90.00 | 90.00 | 90.00 | -178041.253 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.386 | 21.001 | 21.699 | 90.00 | 90.00 | 90.00 | -1310.162 eV | 0.29% | 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.