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 | P-1 (2) | 10.173 | 10.421 | 15.168 | 91.83 | 106.15 | 102.54 | - | - | Download CIF |
| MACE | P-1 (2) | 10.102 | 10.279 | 14.963 | 73.65 | 89.76 | 77.67 | -1008.085 eV | 6.07% | Download CIF |
| MACE-OFF | P-1 (2) | 9.966 | 10.305 | 14.762 | 91.01 | 105.86 | 102.36 | -107243.212 kJ/mol | 1.09% | Download CIF |
| UMA Best | P-1 (2) | 10.130 | 10.386 | 15.036 | 91.32 | 106.27 | 102.29 | -1004.881 eV | 0.35% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.132 | 10.145 | 15.004 | 106.24 | 90.06 | 101.94 | -1008.033 eV | 3.57% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.983 | 10.193 | 14.821 | 90.37 | 106.25 | 101.70 | -107243.197 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.199 | 10.292 | 15.259 | 90.07 | 106.72 | 101.72 | -1004.727 eV | 0.64% | 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.