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) | 9.377 | 9.558 | 10.176 | 92.39 | 94.69 | 111.43 | - | - | Download CIF |
| MACE | P-1 (2) | 9.399 | 9.527 | 9.778 | 90.57 | 95.76 | 113.86 | -570.807 eV | 1.24% | Download CIF |
| MACE-OFF | P-1 (2) | 9.151 | 9.219 | 10.100 | 92.06 | 94.61 | 112.86 | -68487.927 kJ/mol | 1.29% | Download CIF |
| UMA Best | P-1 (2) | 9.382 | 9.561 | 10.173 | 92.39 | 94.69 | 111.47 | -569.537 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.420 | 9.505 | 10.023 | 92.14 | 96.38 | 113.32 | -570.670 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.044 | 9.108 | 10.383 | 93.20 | 95.23 | 111.67 | -68487.884 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.401 | 9.529 | 10.364 | 93.40 | 95.43 | 111.31 | -569.500 eV | 0.57% | 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.