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) | 12.889 | 7.101 | 14.030 | 90.00 | 102.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.230 | 7.066 | 13.031 | 90.00 | 102.21 | 90.00 | -825.179 eV | 1.76% | Download CIF |
| MACE-OFF | P21/c (14) | 13.192 | 6.508 | 13.615 | 90.00 | 104.11 | 90.00 | -95395.396 kJ/mol | 2.40% | Download CIF |
| UMA Best | P21/c (14) | 12.845 | 6.949 | 13.916 | 90.00 | 102.64 | 90.00 | -821.641 eV | 0.57% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.227 | 7.063 | 13.027 | 90.00 | 102.17 | 90.00 | -825.177 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.181 | 6.495 | 13.639 | 90.00 | 104.21 | 90.00 | -95395.398 kJ/mol | 2.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.931 | 7.289 | 14.234 | 90.00 | 100.24 | 90.00 | -821.472 eV | 2.16% | 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.