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 | P1 (1) | 10.455 | 10.467 | 15.856 | 80.73 | 73.26 | 65.75 | - | - | Download CIF |
| MACE | P1 (1) | 10.244 | 10.312 | 15.652 | 79.34 | 72.72 | 67.58 | -1052.071 eV | 1.15% | Download CIF |
| MACE-OFF | P1 (1) | 10.336 | 10.372 | 15.470 | 81.24 | 73.91 | 65.05 | -105729.377 kJ/mol | 0.92% | Download CIF |
| UMA Best | P1 (1) | 10.432 | 10.448 | 15.827 | 80.44 | 72.99 | 65.55 | -1048.886 eV | 0.17% | Download CIF |
| GAFF+MACE | P1 (1) | 10.310 | 10.346 | 15.597 | 79.56 | 72.49 | 66.35 | -1052.006 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 10.323 | 10.356 | 15.632 | 80.38 | 73.05 | 65.17 | -105730.048 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P1 (1) | 10.413 | 10.432 | 15.823 | 80.47 | 72.94 | 65.69 | -1048.865 eV | 0.22% | 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.