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) | 6.524 | 11.024 | 8.703 | 90.00 | 124.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.275 | 9.567 | 9.451 | 90.00 | 122.98 | 90.00 | -353.286 eV | 4.40% | Download CIF |
| MACE-OFF | P21/c (14) | 6.300 | 11.290 | 8.462 | 90.00 | 122.88 | 90.00 | -65167.366 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 6.593 | 11.110 | 8.788 | 90.00 | 124.36 | 90.00 | -349.147 eV | 0.47% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.289 | 9.610 | 9.427 | 90.00 | 122.92 | 90.00 | -353.270 eV | 4.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.445 | 11.545 | 8.385 | 90.00 | 124.10 | 90.00 | -65167.248 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.602 | 11.296 | 8.677 | 90.00 | 124.44 | 90.00 | -349.139 eV | 0.66% | 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.