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) | 7.224 | 9.565 | 33.245 | 90.00 | 95.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.022 | 9.294 | 32.873 | 90.00 | 94.72 | 90.00 | -1519.820 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 7.065 | 9.313 | 32.385 | 90.00 | 94.64 | 90.00 | -165720.684 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 7.174 | 9.478 | 33.171 | 90.00 | 94.51 | 90.00 | -1516.113 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.891 | 9.055 | 33.659 | 90.00 | 91.89 | 90.00 | -1519.783 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.969 | 9.239 | 32.840 | 90.00 | 93.94 | 90.00 | -165720.644 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.014 | 9.407 | 33.994 | 90.00 | 91.13 | 90.00 | -1516.168 eV | 1.51% | 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.