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) | 12.463 | 11.070 | 26.675 | 90.00 | 99.54 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.233 | 11.015 | 26.957 | 90.00 | 101.86 | 90.00 | -2528.579 eV | 0.78% | Download CIF |
| MACE-OFF | C2/c (15) | 12.323 | 10.919 | 26.153 | 90.00 | 100.34 | 90.00 | -274644.565 kJ/mol | 0.81% | Download CIF |
| UMA Best | C2/c (15) | 12.465 | 11.072 | 26.680 | 90.00 | 99.54 | 90.00 | -2519.707 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.134 | 10.997 | 27.152 | 90.00 | 101.35 | 90.00 | -2529.181 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.266 | 10.893 | 26.267 | 90.00 | 100.00 | 90.00 | -274644.547 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | C2/c (15) | 12.436 | 11.108 | 26.851 | 90.00 | 98.99 | 90.00 | -2519.337 eV | 0.25% | 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.