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) | 18.042 | 12.198 | 10.387 | 90.00 | 99.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.833 | 11.886 | 10.683 | 90.00 | 95.98 | 90.00 | -1521.816 eV | 2.32% | Download CIF |
| MACE-OFF | P21/c (14) | 17.578 | 12.322 | 10.174 | 90.00 | 100.66 | 90.00 | -180123.295 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 17.858 | 12.320 | 10.377 | 90.00 | 99.62 | 90.00 | -1516.678 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.184 | 11.865 | 10.681 | 90.00 | 100.81 | 90.00 | -1521.620 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.541 | 12.324 | 9.903 | 90.00 | 98.68 | 90.00 | -180123.747 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.737 | 12.313 | 10.324 | 90.00 | 99.28 | 90.00 | -1516.685 eV | 0.55% | 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.