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) | 10.158 | 11.635 | 8.041 | 90.00 | 94.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.627 | 11.821 | 7.919 | 90.00 | 95.99 | 90.00 | -620.378 eV | 1.52% | Download CIF |
| MACE-OFF | P21/c (14) | 9.940 | 11.382 | 7.356 | 90.00 | 96.59 | 90.00 | -73800.372 kJ/mol | 2.33% | Download CIF |
| UMA Best | P21/c (14) | 10.148 | 11.666 | 8.049 | 90.00 | 94.50 | 90.00 | -617.245 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.112 | 11.627 | 8.406 | 90.00 | 93.39 | 90.00 | -620.040 eV | 2.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.494 | 11.452 | 8.153 | 90.00 | 93.25 | 90.00 | -74515.338 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.091 | 11.654 | 8.122 | 90.00 | 95.24 | 90.00 | -617.082 eV | 0.37% | 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.