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 | C2 (5) | 17.665 | 5.684 | 18.754 | 90.00 | 115.84 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 17.761 | 5.603 | 18.406 | 90.00 | 117.86 | 90.00 | -1141.548 eV | 0.82% | Download CIF |
| MACE-OFF | C2 (5) | 17.490 | 5.469 | 18.617 | 90.00 | 116.63 | 90.00 | -118975.420 kJ/mol | 0.99% | Download CIF |
| UMA Best | C2 (5) | 17.631 | 5.627 | 18.649 | 90.00 | 116.04 | 90.00 | -1137.417 eV | 0.31% | Download CIF |
| GAFF+MACE | C2 (5) | 17.697 | 5.613 | 18.414 | 90.00 | 117.73 | 90.00 | -1141.541 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 17.192 | 5.458 | 18.420 | 90.00 | 115.73 | 90.00 | -118975.499 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | C2 (5) | 17.526 | 5.669 | 18.564 | 90.00 | 115.52 | 90.00 | -1137.325 eV | 0.37% | 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.