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) | 25.294 | 7.529 | 13.161 | 90.00 | 99.61 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 26.334 | 7.802 | 12.199 | 90.00 | 100.25 | 90.00 | -1518.459 eV | 2.57% | Download CIF |
| MACE-OFF | C2/c (15) | 26.039 | 7.376 | 12.958 | 90.00 | 98.19 | 90.00 | -277808.856 kJ/mol | 1.22% | Download CIF |
| UMA Best | C2/c (15) | 25.652 | 7.632 | 13.214 | 90.00 | 98.38 | 90.00 | -1512.084 eV | 0.64% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.673 | 8.277 | 12.917 | 90.00 | 97.48 | 90.00 | -1518.225 eV | 4.55% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.715 | 8.305 | 12.977 | 90.00 | 91.35 | 90.00 | -277805.558 kJ/mol | 3.76% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.262 | 8.155 | 13.106 | 90.00 | 94.84 | 90.00 | -1510.508 eV | 2.58% | 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.