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) | 43.818 | 7.056 | 16.826 | 90.00 | 103.36 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 42.834 | 6.901 | 16.612 | 90.00 | 102.79 | 90.00 | -3369.146 eV | 1.00% | Download CIF |
| MACE-OFF | C2/c (15) | 43.922 | 7.017 | 16.227 | 90.00 | 108.47 | 90.00 | -305915.008 kJ/mol | 1.20% | Download CIF |
| UMA | C2/c (15) | 44.169 | 7.115 | 16.634 | 90.00 | 104.39 | 90.00 | -3360.416 eV | 0.56% | Download CIF |
| GAFF+MACE | C2/c (15) | 42.293 | 6.888 | 16.655 | 90.00 | 101.88 | 90.00 | -3369.226 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 43.358 | 7.024 | 16.120 | 90.00 | 107.13 | 90.00 | -305914.946 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 43.957 | 7.044 | 16.602 | 90.00 | 103.21 | 90.00 | -3360.503 eV | 0.32% | 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.