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 | P212121 (19) | 8.535 | 9.421 | 18.131 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.967 | 9.256 | 18.282 | 90.00 | 90.00 | 90.00 | -934.893 eV | 1.54% | Download CIF |
| MACE-OFF | P212121 (19) | 8.343 | 9.369 | 17.859 | 90.00 | 90.00 | 90.00 | -114364.465 kJ/mol | 0.72% | Download CIF |
| UMA Best | P212121 (19) | 8.540 | 9.425 | 18.145 | 90.00 | 90.00 | 90.00 | -931.691 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.390 | 9.628 | 18.349 | 90.00 | 90.00 | 90.00 | -934.971 eV | 2.80% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.841 | 9.914 | 18.056 | 90.00 | 90.00 | 90.00 | -114364.308 kJ/mol | 2.30% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.130 | 9.240 | 18.881 | 90.00 | 90.00 | 90.00 | -931.573 eV | 1.80% | 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.