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) | 9.493 | 10.154 | 12.755 | 91.26 | 105.90 | 98.77 | - | - | Download CIF |
| MACE | P-1 (2) | 9.546 | 10.142 | 12.307 | 93.72 | 103.93 | 100.63 | -810.381 eV | 1.28% | Download CIF |
| MACE-OFF | P-1 (2) | 9.430 | 10.081 | 12.668 | 91.18 | 106.11 | 99.02 | -96704.401 kJ/mol | 0.39% | Download CIF |
| UMA Best | P-1 (2) | 9.500 | 10.160 | 12.762 | 91.27 | 105.91 | 98.76 | -808.140 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.776 | 9.946 | 12.285 | 99.12 | 96.67 | 102.69 | -810.552 eV | 3.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.518 | 9.889 | 12.611 | 91.99 | 105.89 | 98.72 | -96704.379 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.635 | 9.992 | 12.881 | 93.20 | 105.75 | 98.27 | -808.031 eV | 0.92% | 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.