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 | C2/c (15) | 9.319 | 12.116 | 20.364 | 90.00 | 90.57 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 9.789 | 11.614 | 20.163 | 90.00 | 94.55 | 90.00 | -1604.256 eV | 2.06% | Download CIF |
| MACE-OFF | C2/c (15) | 9.302 | 12.065 | 20.283 | 90.00 | 90.60 | 90.00 | -209573.240 kJ/mol | 0.17% | Download CIF |
| UMA Best | C2/c (15) | 9.337 | 12.133 | 20.400 | 90.00 | 90.57 | 90.00 | -1602.731 eV | 0.09% | Download CIF |
| GAFF+MACE | C2/c (15) | 9.799 | 11.615 | 20.140 | 90.00 | 94.48 | 90.00 | -1604.255 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 9.382 | 11.993 | 19.999 | 90.00 | 90.08 | 90.00 | -209573.255 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | C2/c (15) | 9.354 | 12.043 | 20.679 | 90.00 | 90.47 | 90.00 | -1602.660 eV | 0.43% | 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.