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) | 7.225 | 11.735 | 7.770 | 90.00 | 112.07 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.965 | 11.367 | 7.571 | 90.00 | 115.29 | 90.00 | -431.289 eV | 1.85% | Download CIF |
| MACE-OFF | P21 (4) | 7.209 | 11.645 | 7.686 | 90.00 | 112.67 | 90.00 | -62872.261 kJ/mol | 0.40% | Download CIF |
| UMA Best | P21 (4) | 7.244 | 11.764 | 7.798 | 90.00 | 111.92 | 90.00 | -427.525 eV | 0.16% | Download CIF |
| GAFF+MACE | P21 (4) | 7.086 | 11.156 | 7.711 | 90.00 | 116.72 | 90.00 | -431.285 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.192 | 11.497 | 7.736 | 90.00 | 112.80 | 90.00 | -62872.243 kJ/mol | 0.55% | Download CIF |
| GAFF+UMA | P21 (4) | 7.172 | 11.513 | 7.985 | 90.00 | 110.69 | 90.00 | -427.470 eV | 1.03% | 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.