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 | Pccn (56) | 14.837 | 18.096 | 7.501 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 14.846 | 17.367 | 7.263 | 90.00 | 90.00 | 90.00 | -1294.794 eV | 1.21% | Download CIF |
| MACE-OFF | Pccn (56) | 14.353 | 18.078 | 7.177 | 90.00 | 90.00 | 90.00 | -186123.458 kJ/mol | 1.28% | Download CIF |
| UMA Best | Pccn (56) | 14.917 | 17.940 | 7.422 | 90.00 | 90.00 | 90.00 | -1288.968 eV | 0.41% | Download CIF |
| GAFF+MACE | Pccn (56) | 14.824 | 17.255 | 7.289 | 90.00 | 90.00 | 90.00 | -1294.797 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 14.120 | 18.339 | 7.175 | 90.00 | 90.00 | 90.00 | -186123.474 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | Pccn (56) | 14.170 | 18.166 | 7.679 | 90.00 | 90.00 | 90.00 | -1288.677 eV | 1.21% | 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.