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) | 9.063 | 13.473 | 13.236 | 90.00 | 116.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.988 | 13.941 | 11.689 | 90.00 | 119.54 | 90.00 | -988.181 eV | 4.48% | Download CIF |
| MACE-OFF | P21/c (14) | 9.513 | 13.199 | 12.731 | 90.00 | 121.49 | 90.00 | -117480.138 kJ/mol | 2.24% | Download CIF |
| UMA Best | P21/c (14) | 9.066 | 13.481 | 13.247 | 90.00 | 116.81 | 90.00 | -986.600 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.437 | 13.227 | 12.101 | 90.00 | 122.28 | 90.00 | -987.933 eV | 4.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.574 | 12.962 | 12.567 | 90.00 | 126.20 | 90.00 | -117480.169 kJ/mol | 5.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.687 | 13.035 | 13.016 | 90.00 | 124.36 | 90.00 | -986.383 eV | 4.51% | 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.