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) | 10.183 | 5.593 | 10.557 | 90.00 | 108.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.550 | 5.247 | 10.575 | 90.00 | 100.92 | 90.00 | -352.923 eV | 2.78% | Download CIF |
| MACE-OFF | P21/c (14) | 9.813 | 5.995 | 10.041 | 90.00 | 108.06 | 90.00 | -66899.603 kJ/mol | 2.65% | Download CIF |
| UMA Best | P21/c (14) | 10.311 | 5.657 | 10.678 | 90.00 | 108.60 | 90.00 | -352.644 eV | 0.62% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.381 | 5.332 | 10.597 | 90.00 | 100.64 | 90.00 | -352.933 eV | 2.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.575 | 4.125 | 12.120 | 90.00 | 118.34 | 90.00 | -66898.997 kJ/mol | 11.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.597 | 5.331 | 10.980 | 90.00 | 108.57 | 90.00 | -352.608 eV | 2.15% | 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.