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 | P21 (4) | 4.528 | 11.823 | 11.548 | 90.00 | 101.07 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.023 | 11.561 | 12.003 | 90.00 | 93.16 | 90.00 | -433.129 eV | 3.62% | Download CIF |
| MACE-OFF | P21 (4) | 4.408 | 11.652 | 11.391 | 90.00 | 99.86 | 90.00 | -51870.308 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21 (4) | 4.532 | 11.835 | 11.559 | 90.00 | 101.05 | 90.00 | -431.578 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 4.041 | 11.517 | 12.002 | 90.00 | 93.15 | 90.00 | -433.130 eV | 3.61% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.508 | 11.396 | 11.395 | 90.00 | 99.55 | 90.00 | -51870.298 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21 (4) | 4.625 | 11.632 | 11.556 | 90.00 | 100.83 | 90.00 | -431.561 eV | 0.66% | 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.