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) | 10.118 | 9.199 | 20.098 | 90.00 | 100.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.346 | 9.346 | 18.820 | 90.00 | 98.28 | 90.00 | -1216.229 eV | 1.91% | Download CIF |
| MACE-OFF | P21/c (14) | 9.667 | 8.957 | 19.899 | 90.00 | 100.41 | 90.00 | -126858.429 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 10.101 | 9.186 | 20.073 | 90.00 | 100.50 | 90.00 | -1212.169 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.241 | 9.492 | 18.717 | 90.00 | 98.69 | 90.00 | -1216.247 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.550 | 9.056 | 19.787 | 90.00 | 100.89 | 90.00 | -126858.418 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.665 | 9.382 | 19.728 | 90.00 | 100.81 | 90.00 | -1212.100 eV | 1.41% | 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.