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 | P212121 (19) | 9.498 | 14.121 | 25.283 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.189 | 14.217 | 24.999 | 90.00 | 90.00 | 90.00 | -2341.082 eV | 0.84% | Download CIF |
| MACE-OFF | P212121 (19) | 9.362 | 14.011 | 25.028 | 90.00 | 90.00 | 90.00 | -240114.068 kJ/mol | 0.54% | Download CIF |
| UMA Best | P212121 (19) | 9.499 | 14.123 | 25.287 | 90.00 | 90.00 | 90.00 | -2333.235 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.441 | 14.375 | 23.887 | 90.00 | 90.00 | 90.00 | -2341.959 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.485 | 14.159 | 23.984 | 90.00 | 90.00 | 90.00 | -240113.970 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.655 | 14.365 | 24.258 | 90.00 | 90.00 | 90.00 | -2332.860 eV | 1.24% | 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.