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 | Pnma (62) | 6.781 | 13.926 | 8.993 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 6.640 | 13.607 | 8.873 | 90.00 | 90.00 | 90.00 | -559.408 eV | 0.95% | Download CIF |
| MACE-OFF | Pnma (62) | 6.600 | 13.557 | 9.192 | 90.00 | 90.00 | 90.00 | -97888.111 kJ/mol | 1.25% | Download CIF |
| UMA Best | Pnma (62) | 6.794 | 13.995 | 9.005 | 90.00 | 90.00 | 90.00 | -559.176 eV | 0.14% | Download CIF |
| GAFF+MACE | Pnma (62) | 6.683 | 13.442 | 8.900 | 90.00 | 90.00 | 90.00 | -559.392 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | Pnma (62) | 6.724 | 13.290 | 9.207 | 90.00 | 90.00 | 90.00 | -97888.090 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | Pnma (62) | 6.867 | 13.742 | 9.109 | 90.00 | 90.00 | 90.00 | -559.087 eV | 0.64% | 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.