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) | 32.488 | 6.054 | 20.268 | 90.00 | 111.47 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 32.101 | 5.875 | 20.341 | 90.00 | 110.37 | 90.00 | -2489.841 eV | 0.85% | Download CIF |
| MACE-OFF | C2/c (15) | 32.362 | 5.863 | 20.111 | 90.00 | 111.67 | 90.00 | -237846.068 kJ/mol | 0.74% | Download CIF |
| UMA Best | C2/c (15) | 32.495 | 6.055 | 20.270 | 90.00 | 111.47 | 90.00 | -2480.102 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 31.412 | 5.730 | 20.879 | 90.00 | 109.39 | 90.00 | -2490.462 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 32.549 | 5.824 | 20.132 | 90.00 | 111.92 | 90.00 | -237846.040 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | C2/c (15) | 32.730 | 5.972 | 20.334 | 90.00 | 111.69 | 90.00 | -2479.984 eV | 0.42% | 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.