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) | 21.298 | 5.042 | 12.918 | 90.00 | 96.66 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.181 | 4.999 | 12.838 | 90.00 | 96.50 | 90.00 | -929.346 eV | 0.35% | Download CIF |
| MACE-OFF | C2/c (15) | 20.688 | 5.087 | 12.741 | 90.00 | 96.54 | 90.00 | -136230.946 kJ/mol | 0.87% | Download CIF |
| UMA Best | C2/c (15) | 21.130 | 5.024 | 12.880 | 90.00 | 97.02 | 90.00 | -926.234 eV | 0.27% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.398 | 4.924 | 12.823 | 90.00 | 96.70 | 90.00 | -929.358 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.160 | 5.368 | 12.054 | 90.00 | 90.48 | 90.00 | -136231.048 kJ/mol | 3.65% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.344 | 5.146 | 13.100 | 90.00 | 98.98 | 90.00 | -926.258 eV | 1.54% | 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.