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) | 4.092 | 9.179 | 11.062 | 103.44 | 90.23 | 100.58 | - | - | Download CIF |
| MACE | P-1 (2) | 4.804 | 8.984 | 9.833 | 102.15 | 99.10 | 104.11 | -258.989 eV | 6.37% | Download CIF |
| MACE-OFF | P-1 (2) | 3.823 | 9.040 | 11.309 | 102.09 | 90.69 | 98.91 | -40013.007 kJ/mol | 2.04% | Download CIF |
| UMA Best | P-1 (2) | 4.095 | 9.179 | 11.078 | 103.36 | 90.42 | 100.56 | -256.555 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.779 | 8.984 | 9.857 | 101.89 | 98.88 | 104.12 | -258.987 eV | 6.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.759 | 9.022 | 11.269 | 79.20 | 88.65 | 80.13 | -40013.041 kJ/mol | 6.23% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.047 | 8.984 | 11.088 | 78.39 | 89.80 | 81.96 | -256.540 eV | 4.66% | 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.