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) | 11.495 | 13.816 | 8.307 | 90.00 | 91.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.227 | 13.619 | 7.207 | 90.00 | 93.33 | 90.00 | -878.545 eV | 5.09% | Download CIF |
| MACE-OFF | P21/c (14) | 11.172 | 13.758 | 8.181 | 90.00 | 93.93 | 90.00 | -119425.066 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 11.509 | 13.824 | 8.316 | 90.00 | 92.06 | 90.00 | -873.217 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.213 | 13.619 | 7.215 | 90.00 | 93.23 | 90.00 | -878.547 eV | 5.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.729 | 13.818 | 8.456 | 90.00 | 93.04 | 90.00 | -119425.024 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.144 | 13.892 | 8.521 | 90.00 | 90.46 | 90.00 | -873.128 eV | 1.17% | 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.