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 | P-1 (2) | 8.446 | 8.505 | 14.260 | 91.86 | 103.59 | 113.01 | - | - | Download CIF |
| MACE | P-1 (2) | 7.994 | 8.243 | 13.737 | 91.00 | 102.35 | 111.17 | -553.191 eV | 2.38% | Download CIF |
| MACE-OFF | P-1 (2) | 7.976 | 8.023 | 13.809 | 91.33 | 103.67 | 110.10 | -54244.086 kJ/mol | 2.72% | Download CIF |
| UMA Best | P-1 (2) | 8.355 | 8.440 | 14.184 | 91.55 | 103.49 | 112.86 | -551.111 eV | 0.45% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.615 | 7.830 | 14.736 | 80.79 | 79.29 | 74.98 | -552.886 eV | 10.32% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.501 | 7.632 | 14.563 | 80.93 | 80.19 | 76.47 | -54243.892 kJ/mol | 10.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.409 | 8.428 | 14.158 | 104.36 | 91.66 | 112.68 | -551.018 eV | 2.64% | 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.