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) | 9.080 | 10.899 | 15.976 | 90.00 | 92.53 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.781 | 10.780 | 15.594 | 90.00 | 90.91 | 90.00 | -1067.902 eV | 1.28% | Download CIF |
| MACE-OFF | P21 (4) | 8.841 | 10.615 | 15.726 | 90.00 | 91.53 | 90.00 | -100511.536 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21 (4) | 9.022 | 10.746 | 15.975 | 90.00 | 92.19 | 90.00 | -1064.259 eV | 0.37% | Download CIF |
| GAFF+MACE | P21 (4) | 9.308 | 10.333 | 15.238 | 90.00 | 95.90 | 90.00 | -1067.256 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.336 | 10.155 | 15.327 | 90.00 | 96.42 | 90.00 | -100511.382 kJ/mol | 2.65% | Download CIF |
| GAFF+UMA | P21 (4) | 9.481 | 10.393 | 15.340 | 90.00 | 96.65 | 90.00 | -1064.088 eV | 2.56% | 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.