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) | 13.722 | 8.222 | 20.081 | 90.00 | 119.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.087 | 8.061 | 20.405 | 90.00 | 121.23 | 90.00 | -1387.068 eV | 1.57% | Download CIF |
| MACE-OFF | P21/c (14) | 13.411 | 7.591 | 19.171 | 90.00 | 124.29 | 90.00 | -144085.190 kJ/mol | 2.90% | Download CIF |
| UMA | P21/c (14) | 13.712 | 8.273 | 20.212 | 90.00 | 119.04 | 90.00 | -1381.250 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.137 | 8.197 | 20.255 | 90.00 | 121.01 | 90.00 | -1386.962 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.644 | 7.682 | 19.904 | 90.00 | 119.92 | 90.00 | -145913.661 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 13.709 | 8.203 | 20.123 | 90.00 | 118.57 | 90.00 | -1381.478 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.