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) | 25.112 | 11.250 | 10.591 | 90.00 | 94.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 24.541 | 10.842 | 10.570 | 90.00 | 92.62 | 90.00 | -1958.707 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 24.639 | 10.916 | 10.223 | 90.00 | 94.10 | 90.00 | -244234.541 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 25.125 | 11.113 | 10.503 | 90.00 | 94.16 | 90.00 | -1949.684 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.007 | 10.141 | 11.029 | 90.00 | 113.26 | 90.00 | -979.701 eV | 12.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.909 | 10.394 | 10.430 | 90.00 | 110.30 | 90.00 | -122117.396 kJ/mol | 11.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 25.004 | 11.103 | 10.549 | 90.00 | 94.76 | 90.00 | -1949.373 eV | 0.39% | 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.