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) | 10.372 | 11.700 | 14.688 | 93.53 | 102.26 | 109.28 | - | - | Download CIF |
| MACE | P-1 (2) | 10.125 | 11.680 | 14.127 | 91.26 | 103.30 | 109.74 | -1053.601 eV | 1.41% | Download CIF |
| MACE-OFF | P-1 (2) | 10.168 | 11.148 | 14.240 | 91.88 | 104.32 | 106.30 | -114113.455 kJ/mol | 2.24% | Download CIF |
| UMA Best | P-1 (2) | 10.358 | 11.675 | 14.674 | 93.46 | 102.27 | 109.26 | -1050.062 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.094 | 11.624 | 14.060 | 90.21 | 105.45 | 106.38 | -1053.575 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.989 | 11.249 | 14.211 | 92.37 | 103.97 | 105.22 | -114113.433 kJ/mol | 2.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.298 | 11.494 | 14.480 | 92.51 | 103.52 | 106.73 | -1050.059 eV | 1.10% | 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.