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) | 7.019 | 9.651 | 20.618 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 7.080 | 9.649 | 19.951 | 90.00 | 90.00 | 90.00 | -972.427 eV | 0.69% | Download CIF |
| MACE-OFF | Pccn (56) | 6.775 | 9.530 | 20.786 | 90.00 | 90.00 | 90.00 | -115766.447 kJ/mol | 0.92% | Download CIF |
| UMA Best | Pccn (56) | 7.016 | 9.652 | 20.574 | 90.00 | 90.00 | 90.00 | -966.079 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.732 | 7.101 | 19.903 | 90.00 | 90.67 | 90.00 | -972.311 eV | 11.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.950 | 6.774 | 20.185 | 90.00 | 91.23 | 90.00 | -115765.943 kJ/mol | 12.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.342 | 6.948 | 20.062 | 90.00 | 90.35 | 90.00 | -965.330 eV | 13.04% | 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.