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 | Pna21 (33) | 26.465 | 9.181 | 9.973 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 26.070 | 9.170 | 9.917 | 90.00 | 90.00 | 90.00 | -1591.955 eV | 0.36% | Download CIF |
| MACE-OFF | Pna21 (33) | 25.834 | 9.041 | 9.684 | 90.00 | 90.00 | 90.00 | -168520.465 kJ/mol | 1.13% | Download CIF |
| UMA Best | Pna21 (33) | 26.354 | 9.189 | 9.887 | 90.00 | 90.00 | 90.00 | -1583.998 eV | 0.23% | Download CIF |
| GAFF+MACE | Pna21 (33) | 25.983 | 9.303 | 9.729 | 90.00 | 90.00 | 90.00 | -1591.974 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 26.274 | 9.014 | 9.560 | 90.00 | 90.00 | 90.00 | -168520.453 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | Pna21 (33) | 27.123 | 9.066 | 9.700 | 90.00 | 90.00 | 90.00 | -1583.869 eV | 1.08% | 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.