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) | 13.188 | 7.142 | 21.766 | 90.00 | 126.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.124 | 7.582 | 21.237 | 90.00 | 128.05 | 90.00 | -1128.063 eV | 1.66% | Download CIF |
| MACE-OFF | P21/c (14) | 13.047 | 6.957 | 21.690 | 90.00 | 126.56 | 90.00 | -127032.509 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 13.193 | 7.145 | 21.776 | 90.00 | 126.47 | 90.00 | -1128.346 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.031 | 7.818 | 20.826 | 90.00 | 127.87 | 90.00 | -1127.321 eV | 2.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.986 | 7.484 | 20.698 | 90.00 | 127.42 | 90.00 | -127031.638 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.851 | 7.711 | 20.985 | 90.00 | 126.05 | 90.00 | -1127.954 eV | 2.39% | 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.