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) | 17.619 | 6.264 | 18.476 | 90.00 | 105.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.167 | 6.629 | 18.322 | 90.00 | 102.30 | 90.00 | -1173.193 eV | 1.85% | Download CIF |
| MACE-OFF Best | P21/c (14) | 17.547 | 6.287 | 18.557 | 90.00 | 105.58 | 90.00 | -230814.042 kJ/mol | 0.22% | Download CIF |
| UMA | P21/c (14) | 17.921 | 6.385 | 18.787 | 90.00 | 105.74 | 90.00 | -1180.499 eV | 0.89% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.175 | 6.629 | 18.478 | 90.00 | 104.40 | 90.00 | -1173.109 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.200 | 6.329 | 18.586 | 90.00 | 106.63 | 90.00 | -230813.907 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.914 | 6.476 | 18.702 | 90.00 | 106.69 | 90.00 | -1180.470 eV | 1.14% | 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.