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) | 4.797 | 10.604 | 11.252 | 117.52 | 92.45 | 94.97 | - | - | Download CIF |
| MACE | P-1 (2) | 4.688 | 10.281 | 11.199 | 116.07 | 91.30 | 96.91 | -345.995 eV | 1.39% | Download CIF |
| MACE-OFF | P-1 (2) | 4.747 | 10.127 | 11.010 | 63.15 | 84.77 | 85.35 | -40544.508 kJ/mol | 7.92% | Download CIF |
| UMA Best | P-1 (2) | 4.799 | 10.611 | 11.262 | 117.52 | 92.47 | 94.94 | -344.691 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.341 | 10.640 | 11.272 | 113.14 | 91.22 | 98.00 | -346.026 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.307 | 10.879 | 11.022 | 65.46 | 88.34 | 82.35 | -40544.508 kJ/mol | 8.85% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.487 | 10.998 | 11.275 | 115.07 | 90.05 | 97.32 | -344.625 eV | 2.40% | 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.