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) | 14.038 | 12.907 | 14.300 | 90.00 | 113.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.777 | 12.748 | 14.761 | 90.00 | 110.54 | 90.00 | -1637.887 eV | 1.34% | Download CIF |
| MACE-OFF | P21/c (14) | 13.987 | 12.622 | 14.113 | 90.00 | 116.23 | 90.00 | -197199.178 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 14.053 | 12.907 | 14.321 | 90.00 | 113.58 | 90.00 | -1629.315 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.750 | 12.706 | 14.887 | 90.00 | 111.00 | 90.00 | -1637.887 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.961 | 12.535 | 14.280 | 90.00 | 117.26 | 90.00 | -197199.355 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.085 | 12.691 | 15.207 | 90.00 | 114.51 | 90.00 | -1628.997 eV | 1.48% | 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.