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) | 8.427 | 12.160 | 16.837 | 95.48 | 91.77 | 94.76 | - | - | Download CIF |
| MACE | P-1 (2) | 8.219 | 12.044 | 16.436 | 93.68 | 90.97 | 94.86 | -1162.094 eV | 1.22% | Download CIF |
| MACE-OFF | P-1 (2) | 8.292 | 12.003 | 16.565 | 95.90 | 91.55 | 94.02 | -116808.870 kJ/mol | 0.88% | Download CIF |
| UMA Best | P-1 (2) | 8.419 | 12.171 | 16.835 | 95.54 | 91.69 | 94.66 | -1157.028 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.297 | 12.234 | 16.279 | 97.00 | 90.96 | 94.92 | -1162.429 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.377 | 11.810 | 16.926 | 98.21 | 90.94 | 94.57 | -116808.839 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.511 | 12.038 | 17.185 | 98.01 | 90.87 | 95.15 | -1156.871 eV | 1.03% | 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.