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 | Pna21 (33) | 19.125 | 7.375 | 22.492 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 19.303 | 7.204 | 21.615 | 90.00 | 90.00 | 90.00 | -2053.364 eV | 1.19% | Download CIF |
| MACE-OFF | Pna21 (33) | 18.914 | 7.301 | 21.313 | 90.00 | 90.00 | 90.00 | -224517.492 kJ/mol | 1.23% | Download CIF |
| UMA Best | Pna21 (33) | 19.131 | 7.377 | 22.489 | 90.00 | 90.00 | 90.00 | -2048.564 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 20.428 | 7.123 | 20.007 | 90.00 | 90.00 | 90.00 | -2054.303 eV | 3.55% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 19.207 | 7.275 | 21.572 | 90.00 | 90.00 | 90.00 | -224517.226 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | Pna21 (33) | 19.449 | 7.358 | 21.907 | 90.00 | 90.00 | 90.00 | -2048.244 eV | 0.75% | 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.