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) | 12.248 | 21.767 | 18.362 | 90.00 | 91.09 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.083 | 22.040 | 18.213 | 90.00 | 90.95 | 90.00 | -3224.176 eV | 0.58% | Download CIF |
| MACE-OFF | C2/c (15) | 11.996 | 21.705 | 18.150 | 90.00 | 92.22 | 90.00 | -422156.129 kJ/mol | 0.69% | Download CIF |
| UMA Best | C2/c (15) | 12.250 | 21.771 | 18.364 | 90.00 | 91.09 | 90.00 | -3214.126 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 12.038 | 12.603 | 18.156 | 89.62 | 89.20 | 61.47 | -1612.069 eV | 10.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 12.021 | 12.458 | 18.066 | 88.65 | 87.19 | 61.15 | -211078.059 kJ/mol | 10.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 12.230 | 12.553 | 18.195 | 89.01 | 87.98 | 60.85 | -1606.958 eV | 10.31% | 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.