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) | 17.755 | 7.240 | 11.045 | 90.00 | 101.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.270 | 7.254 | 10.907 | 90.00 | 101.38 | 90.00 | -954.781 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 17.491 | 6.981 | 10.815 | 90.00 | 103.51 | 90.00 | -101253.439 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 17.703 | 7.152 | 10.982 | 90.00 | 101.44 | 90.00 | -952.228 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.481 | 7.459 | 10.554 | 90.00 | 103.45 | 90.00 | -954.656 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.509 | 7.186 | 10.535 | 90.00 | 105.25 | 90.00 | -101253.353 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.668 | 7.458 | 10.624 | 90.00 | 103.91 | 90.00 | -952.032 eV | 1.48% | 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.