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) | 6.994 | 23.672 | 13.493 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 7.421 | 22.950 | 13.148 | 90.00 | 90.00 | 90.00 | -1522.372 eV | 1.95% | Download CIF |
| MACE-OFF | Pccn (56) | 6.757 | 23.615 | 13.126 | 90.00 | 90.00 | 90.00 | -182229.763 kJ/mol | 1.06% | Download CIF |
| UMA Best | Pccn (56) | 7.017 | 23.699 | 13.462 | 90.00 | 90.00 | 90.00 | -1516.111 eV | 0.11% | Download CIF |
| GAFF+MACE | Pccn (56) | 7.432 | 22.881 | 13.150 | 90.00 | 90.00 | 90.00 | -1522.395 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 6.811 | 23.337 | 13.090 | 90.00 | 90.00 | 90.00 | -182229.696 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | Pccn (56) | 7.109 | 23.516 | 13.369 | 90.00 | 90.00 | 90.00 | -1515.978 eV | 0.54% | 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.