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) | 19.160 | 6.650 | 18.514 | 90.00 | 105.25 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 19.160 | 6.650 | 18.514 | 90.00 | 105.25 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 19.147 | 6.651 | 18.522 | 90.00 | 105.28 | 90.00 | -273868.704 kJ/mol | 0.03% | Download CIF |
| UMA | P21/c (14) | 19.525 | 6.775 | 18.780 | 90.00 | 104.91 | 90.00 | -1357.704 eV | 0.90% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.160 | 6.650 | 18.514 | 90.00 | 105.25 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.677 | 6.735 | 18.470 | 90.00 | 105.92 | 90.00 | -273868.426 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.516 | 6.754 | 18.722 | 90.00 | 104.66 | 90.00 | -1357.612 eV | 0.81% | 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.