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 | P21/c (14) | 12.748 | 6.943 | 13.998 | 90.00 | 102.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.236 | 7.064 | 13.022 | 90.00 | 102.17 | 90.00 | -825.176 eV | 2.12% | Download CIF |
| MACE-OFF | P21/c (14) | 13.172 | 6.508 | 13.644 | 90.00 | 104.10 | 90.00 | -95395.394 kJ/mol | 2.17% | Download CIF |
| UMA Best | P21/c (14) | 12.755 | 6.946 | 13.993 | 90.00 | 102.42 | 90.00 | -821.630 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.248 | 7.057 | 13.019 | 90.00 | 102.22 | 90.00 | -825.179 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.187 | 6.494 | 13.632 | 90.00 | 104.22 | 90.00 | -95395.399 kJ/mol | 2.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.909 | 7.309 | 14.224 | 90.00 | 100.09 | 90.00 | -821.460 eV | 2.46% | 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.