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) | 20.437 | 6.241 | 22.398 | 90.00 | 122.77 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 20.437 | 6.241 | 22.398 | 90.00 | 122.77 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 20.295 | 6.001 | 22.334 | 90.00 | 123.35 | 90.00 | -285920.993 kJ/mol | 0.86% | Download CIF |
| UMA | P21/c (14) | 20.455 | 6.243 | 22.417 | 90.00 | 122.77 | 90.00 | -1444.777 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 20.437 | 6.241 | 22.398 | 90.00 | 122.77 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 20.261 | 5.971 | 22.172 | 90.00 | 122.49 | 90.00 | -285920.716 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.608 | 6.239 | 22.427 | 90.00 | 121.90 | 90.00 | -1444.489 eV | 0.25% | 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.