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) | 25.065 | 6.141 | 18.669 | 90.00 | 91.76 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 24.250 | 5.962 | 18.180 | 90.00 | 94.02 | 90.00 | -1729.653 eV | 1.67% | Download CIF |
| MACE-OFF | C2/c (15) | 25.398 | 6.210 | 18.473 | 90.00 | 92.46 | 90.00 | -319120.464 kJ/mol | 0.65% | Download CIF |
| UMA Best | C2/c (15) | 25.214 | 6.180 | 18.934 | 90.00 | 91.59 | 90.00 | -1730.672 eV | 0.46% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.383 | 5.860 | 20.362 | 90.00 | 111.89 | 90.00 | -1729.542 eV | 4.59% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.619 | 5.971 | 20.251 | 90.00 | 109.41 | 90.00 | -319120.856 kJ/mol | 3.87% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.292 | 6.040 | 20.934 | 90.00 | 111.17 | 90.00 | -1730.198 eV | 4.24% | 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.