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) | 8.563 | 8.874 | 10.594 | 114.48 | 108.83 | 92.23 | - | - | Download CIF |
| MACE | P-1 (2) | 8.420 | 8.590 | 10.129 | 65.76 | 69.55 | 89.22 | -458.909 eV | 9.97% | Download CIF |
| MACE-OFF | P-1 (2) | 8.411 | 8.911 | 10.043 | 114.54 | 108.81 | 91.03 | -60925.428 kJ/mol | 1.35% | Download CIF |
| UMA Best | P-1 (2) | 8.562 | 8.870 | 10.587 | 114.43 | 108.85 | 92.24 | -455.639 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.398 | 8.673 | 9.992 | 114.48 | 109.83 | 90.28 | -458.892 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.362 | 8.936 | 9.993 | 114.60 | 108.34 | 90.99 | -60925.428 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.486 | 8.939 | 10.299 | 114.18 | 107.71 | 92.42 | -455.586 eV | 0.88% | 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.