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) | 6.129 | 10.627 | 21.215 | 90.00 | 92.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.876 | 10.511 | 20.750 | 90.00 | 95.48 | 90.00 | -952.210 eV | 1.47% | Download CIF |
| MACE-OFF | P21/c (14) | 5.775 | 10.568 | 20.531 | 90.00 | 96.63 | 90.00 | -99977.705 kJ/mol | 1.94% | Download CIF |
| UMA Best | P21/c (14) | 6.131 | 10.629 | 21.223 | 90.00 | 92.91 | 90.00 | -949.351 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.866 | 10.484 | 20.909 | 90.00 | 95.02 | 90.00 | -952.280 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.838 | 10.590 | 21.041 | 90.00 | 94.97 | 90.00 | -99977.550 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.952 | 10.668 | 21.258 | 90.00 | 93.87 | 90.00 | -949.288 eV | 0.67% | 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.