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) | 9.687 | 6.124 | 24.470 | 90.00 | 93.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.290 | 5.958 | 23.312 | 90.00 | 98.00 | 90.00 | -992.803 eV | 2.70% | Download CIF |
| MACE-OFF | P21/c (14) | 9.488 | 5.972 | 25.056 | 90.00 | 92.48 | 90.00 | -152629.092 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 9.801 | 6.189 | 24.668 | 90.00 | 93.40 | 90.00 | -990.401 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.342 | 4.430 | 26.032 | 90.00 | 93.80 | 90.00 | -992.244 eV | 10.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.442 | 5.866 | 26.516 | 90.00 | 93.77 | 90.00 | -152628.603 kJ/mol | 2.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.118 | 5.262 | 26.433 | 90.00 | 93.06 | 90.00 | -989.609 eV | 6.18% | 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.