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) | 6.511 | 7.258 | 34.684 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.233 | 6.997 | 34.800 | 90.00 | 90.00 | 90.00 | -1120.193 eV | 1.37% | Download CIF |
| MACE-OFF | P212121 (19) | 6.277 | 6.993 | 34.434 | 90.00 | 90.00 | 90.00 | -135122.581 kJ/mol | 1.33% | Download CIF |
| UMA Best | P212121 (19) | 6.510 | 7.257 | 34.678 | 90.00 | 90.00 | 90.00 | -1114.582 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.256 | 7.001 | 34.444 | 90.00 | 90.00 | 90.00 | -1120.035 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.326 | 6.991 | 34.069 | 90.00 | 90.00 | 90.00 | -135122.578 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.491 | 7.168 | 34.474 | 90.00 | 90.00 | 90.00 | -1114.532 eV | 0.36% | 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.