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) | 9.140 | 11.910 | 8.920 | 90.00 | 91.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.739 | 11.552 | 8.516 | 90.00 | 93.88 | 90.00 | -595.026 eV | 2.23% | Download CIF |
| MACE-OFF | P21/c (14) | 9.156 | 10.793 | 8.967 | 90.00 | 93.93 | 90.00 | -72245.043 kJ/mol | 1.92% | Download CIF |
| UMA Best | P21/c (14) | 9.139 | 11.924 | 8.898 | 90.00 | 91.36 | 90.00 | -594.663 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.651 | 12.934 | 7.958 | 90.00 | 96.49 | 90.00 | -593.972 eV | 4.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.753 | 13.026 | 8.062 | 90.00 | 97.53 | 90.00 | -72244.737 kJ/mol | 4.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.877 | 13.298 | 8.227 | 90.00 | 97.14 | 90.00 | -594.463 eV | 4.26% | 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.