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) | 13.265 | 4.969 | 16.304 | 90.00 | 127.04 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 13.371 | 5.026 | 16.333 | 90.00 | 126.94 | 90.00 | -546.644 eV | 0.36% | Download CIF |
| MACE-OFF | P21/c (14) | 13.300 | 4.997 | 14.952 | 90.00 | 120.00 | 90.00 | -91903.081 kJ/mol | 2.17% | Download CIF |
| UMA | P21/c (14) | 13.541 | 4.949 | 16.611 | 90.00 | 126.99 | 90.00 | -541.941 eV | 0.73% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.605 | 5.018 | 15.540 | 90.00 | 123.06 | 90.00 | -546.808 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.144 | 4.996 | 15.816 | 90.00 | 125.54 | 90.00 | -91902.446 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.581 | 4.924 | 17.489 | 90.00 | 129.21 | 90.00 | -541.165 eV | 1.96% | 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.