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) | 8.521 | 9.520 | 12.981 | 99.22 | 90.86 | 115.01 | - | - | Download CIF |
| MACE | P-1 (2) | 8.253 | 9.391 | 12.422 | 98.82 | 91.93 | 114.91 | -619.549 eV | 1.61% | Download CIF |
| MACE-OFF | P-1 (2) | 8.420 | 9.390 | 12.600 | 99.65 | 90.61 | 116.02 | -70693.030 kJ/mol | 1.07% | Download CIF |
| UMA Best | P-1 (2) | 8.505 | 9.510 | 12.956 | 99.22 | 90.89 | 115.12 | -616.933 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.164 | 9.528 | 12.355 | 98.85 | 92.51 | 114.88 | -619.567 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.368 | 9.395 | 12.564 | 79.23 | 88.96 | 64.04 | -70693.029 kJ/mol | 7.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.396 | 9.618 | 12.936 | 99.06 | 91.63 | 115.66 | -616.910 eV | 0.62% | 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.