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/c (14) | 13.983 | 5.185 | 14.600 | 90.00 | 109.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.028 | 5.191 | 14.351 | 90.00 | 108.26 | 90.00 | -647.733 eV | 0.43% | Download CIF |
| MACE-OFF | P21/c (14) | 13.693 | 5.334 | 14.486 | 90.00 | 111.74 | 90.00 | -102574.557 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 14.091 | 5.213 | 14.696 | 90.00 | 109.17 | 90.00 | -646.806 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.924 | 5.033 | 14.434 | 90.00 | 98.25 | 90.00 | -647.753 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.547 | 5.279 | 14.388 | 90.00 | 105.97 | 90.00 | -102574.124 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.952 | 5.228 | 14.561 | 90.00 | 103.33 | 90.00 | -646.548 eV | 0.76% | 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.