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) | 3.603 | 11.141 | 10.329 | 90.00 | 94.80 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 3.577 | 10.966 | 9.991 | 90.00 | 94.63 | 90.00 | -286.657 eV | 0.94% | Download CIF |
| MACE-OFF | C2/c (15) | 3.277 | 10.977 | 10.236 | 90.00 | 96.86 | 90.00 | -40607.223 kJ/mol | 2.10% | Download CIF |
| UMA Best | C2/c (15) | 3.649 | 11.110 | 10.226 | 90.00 | 94.20 | 90.00 | -286.505 eV | 0.48% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.594 | 5.241 | 10.637 | 94.01 | 93.55 | 101.11 | -143.551 eV | 10.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.279 | 5.307 | 10.602 | 90.73 | 93.07 | 98.74 | -20303.493 kJ/mol | 11.70% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.578 | 5.431 | 10.869 | 90.26 | 93.89 | 100.17 | -142.989 eV | 10.58% | 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.