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/c (15) | 28.374 | 12.520 | 15.391 | 90.00 | 101.04 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.983 | 12.579 | 15.188 | 90.00 | 101.93 | 90.00 | -3600.070 eV | 0.61% | Download CIF |
| MACE-OFF | C2/c (15) | 27.701 | 12.451 | 15.229 | 90.00 | 102.48 | 90.00 | -470655.533 kJ/mol | 0.80% | Download CIF |
| UMA Best | C2/c (15) | 28.375 | 12.522 | 15.393 | 90.00 | 101.04 | 90.00 | -3581.607 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.841 | 12.672 | 15.140 | 90.00 | 101.54 | 90.00 | -3600.081 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.578 | 12.339 | 15.240 | 90.00 | 101.31 | 90.00 | -470655.351 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | C2/c (15) | 28.373 | 12.840 | 14.905 | 90.00 | 96.66 | 90.00 | -3580.904 eV | 1.36% | 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.