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 | P21/c (14) | 6.234 | 4.838 | 24.352 | 90.00 | 94.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.984 | 4.926 | 24.309 | 90.00 | 95.08 | 90.00 | -476.461 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 6.243 | 4.825 | 24.249 | 90.00 | 95.10 | 90.00 | -65941.904 kJ/mol | 0.16% | Download CIF |
| UMA Best | P21/c (14) | 6.238 | 4.841 | 24.364 | 90.00 | 94.87 | 90.00 | -475.939 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.856 | 5.086 | 24.014 | 90.00 | 96.64 | 90.00 | -476.484 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.557 | 4.328 | 25.124 | 90.00 | 90.46 | 90.00 | -65941.908 kJ/mol | 3.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.386 | 4.643 | 24.700 | 90.00 | 91.71 | 90.00 | -475.860 eV | 1.61% | 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.