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) | 12.205 | 8.657 | 16.515 | 90.00 | 128.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.891 | 8.277 | 16.167 | 90.00 | 127.46 | 90.00 | -947.446 eV | 1.57% | Download CIF |
| MACE-OFF | P21/c (14) | 11.784 | 8.489 | 16.155 | 90.00 | 127.75 | 90.00 | -98068.829 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 12.090 | 8.628 | 16.458 | 90.00 | 128.03 | 90.00 | -943.065 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.836 | 8.325 | 16.059 | 90.00 | 127.73 | 90.00 | -947.417 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.803 | 8.549 | 16.011 | 90.00 | 128.02 | 90.00 | -98068.792 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.074 | 8.709 | 16.194 | 90.00 | 128.21 | 90.00 | -943.053 eV | 0.62% | 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.