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 | C2/c (15) | 19.830 | 11.058 | 13.589 | 90.00 | 98.41 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.436 | 10.368 | 12.476 | 90.00 | 94.93 | 90.00 | -1848.446 eV | 3.06% | Download CIF |
| MACE-OFF | C2/c (15) | 19.409 | 11.066 | 13.461 | 90.00 | 100.58 | 90.00 | -262164.513 kJ/mol | 0.72% | Download CIF |
| UMA Best | C2/c (15) | 19.466 | 11.064 | 13.607 | 90.00 | 98.65 | 90.00 | -1831.367 eV | 0.36% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.217 | 10.505 | 12.836 | 90.00 | 95.76 | 90.00 | -1848.210 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.584 | 10.936 | 13.450 | 90.00 | 99.88 | 90.00 | -262164.432 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.557 | 11.009 | 13.630 | 90.00 | 96.78 | 90.00 | -1831.043 eV | 0.51% | 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.