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) | 4.656 | 12.231 | 11.708 | 90.00 | 97.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.666 | 12.394 | 11.444 | 90.00 | 100.90 | 90.00 | -462.457 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 4.572 | 12.133 | 11.348 | 90.00 | 94.72 | 90.00 | -51424.143 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 4.663 | 12.251 | 11.716 | 90.00 | 97.66 | 90.00 | -459.778 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.671 | 10.415 | 11.601 | 90.00 | 107.75 | 90.00 | -462.519 eV | 7.19% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.708 | 9.744 | 11.665 | 90.00 | 102.87 | 90.00 | -51424.240 kJ/mol | 7.69% | Download CIF |
| GAFF+UMA | P21 (4) | 5.640 | 10.373 | 11.705 | 90.00 | 101.62 | 90.00 | -459.713 eV | 6.42% | 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.