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 | P212121 (19) | 6.181 | 10.059 | 15.207 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pnma (62) | 14.965 | 5.859 | 11.199 | 90.00 | 90.00 | 90.00 | -533.394 eV | 35.04% | Download CIF |
| MACE-OFF | Pnma (62) | 14.879 | 5.933 | 9.540 | 90.00 | 90.00 | 90.00 | -101700.789 kJ/mol | 36.50% | Download CIF |
| UMA | Pnma (62) | 15.314 | 6.213 | 10.066 | 90.00 | 90.00 | 90.00 | -627.578 eV | 36.63% | Download CIF |
| GAFF+MACE | Pnma (62) | 15.492 | 5.755 | 10.448 | 90.00 | 90.00 | 90.00 | -634.172 eV | 37.45% | Download CIF |
| GAFF+MACE-OFF | Pnma (62) | 15.247 | 5.947 | 9.986 | 90.00 | 90.00 | 90.00 | -101995.900 kJ/mol | 36.98% | Download CIF |
| GAFF+UMA | Pnma (62) | 15.371 | 6.304 | 10.107 | 90.00 | 90.00 | 90.00 | -627.518 eV | 36.59% | 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.