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) | 16.181 | 5.939 | 17.337 | 90.00 | 96.13 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 17.213 | 5.341 | 18.341 | 90.00 | 106.31 | 90.00 | -1108.193 eV | 4.65% | Download CIF |
| MACE-OFF | P21 (4) | 15.917 | 5.815 | 16.613 | 90.00 | 95.73 | 90.00 | -118420.479 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21 (4) | 16.192 | 5.941 | 17.339 | 90.00 | 96.13 | 90.00 | -1105.642 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.396 | 6.447 | 19.985 | 90.00 | 126.39 | 90.00 | -1107.294 eV | 7.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.793 | 6.384 | 19.695 | 90.00 | 123.75 | 90.00 | -118420.065 kJ/mol | 7.50% | Download CIF |
| GAFF+UMA | P21 (4) | 15.528 | 6.292 | 17.079 | 90.00 | 103.62 | 90.00 | -1105.122 eV | 2.61% | 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.