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) | 10.845 | 7.773 | 24.018 | 90.00 | 97.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.490 | 8.034 | 22.583 | 90.00 | 93.34 | 90.00 | -1302.124 eV | 2.47% | Download CIF |
| MACE-OFF | P21/c (14) | 10.885 | 7.364 | 24.019 | 90.00 | 98.18 | 90.00 | -149255.161 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 10.852 | 7.772 | 24.027 | 90.00 | 97.37 | 90.00 | -1296.023 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.478 | 8.050 | 22.577 | 90.00 | 93.36 | 90.00 | -1302.135 eV | 2.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.934 | 7.435 | 23.798 | 90.00 | 98.23 | 90.00 | -149255.034 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.955 | 7.656 | 23.983 | 90.00 | 98.17 | 90.00 | -1295.963 eV | 0.52% | 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.