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 | P-1 (2) | 10.097 | 10.621 | 15.438 | 87.19 | 78.30 | 70.36 | - | - | Download CIF |
| MACE | P-1 (2) | 9.932 | 10.541 | 15.165 | 87.55 | 78.52 | 69.92 | -999.608 eV | 0.79% | Download CIF |
| MACE-OFF | P-1 (2) | 9.950 | 10.493 | 15.132 | 88.50 | 78.51 | 70.10 | -100173.501 kJ/mol | 0.94% | Download CIF |
| UMA Best | P-1 (2) | 10.065 | 10.617 | 15.378 | 87.54 | 78.44 | 70.44 | -996.024 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.257 | 10.292 | 15.677 | 73.40 | 86.25 | 67.93 | -999.810 eV | 3.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.921 | 10.512 | 14.727 | 88.42 | 78.30 | 69.12 | -100173.566 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.152 | 10.573 | 14.992 | 87.83 | 78.19 | 69.52 | -996.075 eV | 0.80% | 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.