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) | 7.045 | 10.011 | 12.016 | 90.00 | 97.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.833 | 9.865 | 11.891 | 90.00 | 90.01 | 90.00 | -522.320 eV | 1.65% | Download CIF |
| MACE-OFF | P21/c (14) | 6.353 | 10.171 | 11.094 | 90.00 | 99.76 | 90.00 | -65625.268 kJ/mol | 3.36% | Download CIF |
| UMA Best | P21/c (14) | 7.045 | 10.014 | 12.015 | 90.00 | 97.88 | 90.00 | -521.779 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.062 | 9.898 | 12.074 | 90.00 | 97.76 | 90.00 | -522.181 eV | 0.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.945 | 9.697 | 11.961 | 90.00 | 104.11 | 90.00 | -66052.552 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.024 | 10.015 | 12.052 | 90.00 | 98.24 | 90.00 | -521.748 eV | 0.14% | 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.