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 | P21212 (18) | 10.333 | 19.620 | 7.180 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 9.760 | 19.550 | 6.987 | 90.00 | 90.00 | 90.00 | -971.214 eV | 1.43% | Download CIF |
| MACE-OFF | P21212 (18) | 10.125 | 19.502 | 7.031 | 90.00 | 90.00 | 90.00 | -106256.404 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21212 (18) | 10.337 | 19.626 | 7.182 | 90.00 | 90.00 | 90.00 | -964.893 eV | 0.02% | Download CIF |
| GAFF+MACE | P21212 (18) | 9.809 | 19.481 | 6.994 | 90.00 | 90.00 | 90.00 | -971.196 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 10.073 | 19.470 | 7.024 | 90.00 | 90.00 | 90.00 | -106256.391 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21212 (18) | 10.289 | 19.631 | 7.153 | 90.00 | 90.00 | 90.00 | -964.875 eV | 0.14% | 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.