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 (4) | 10.448 | 7.451 | 20.442 | 90.00 | 97.63 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.215 | 7.345 | 20.288 | 90.00 | 96.89 | 90.00 | -1019.132 eV | 0.80% | Download CIF |
| MACE-OFF | P21 (4) | 10.198 | 7.319 | 19.949 | 90.00 | 99.44 | 90.00 | -100209.294 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21 (4) | 10.351 | 7.392 | 20.483 | 90.00 | 97.59 | 90.00 | -1015.838 eV | 0.32% | Download CIF |
| GAFF+MACE | P21 (4) | 10.690 | 7.069 | 20.189 | 90.00 | 94.25 | 90.00 | -1018.793 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.734 | 7.020 | 20.067 | 90.00 | 95.36 | 90.00 | -100209.059 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P21 (4) | 10.773 | 7.076 | 20.301 | 90.00 | 94.96 | 90.00 | -1015.563 eV | 1.72% | 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.