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) | 14.169 | 5.187 | 22.746 | 90.00 | 100.69 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.570 | 5.270 | 20.911 | 90.00 | 100.83 | 90.00 | -1115.162 eV | 2.33% | Download CIF |
| MACE-OFF | C2/c (15) | 13.925 | 5.094 | 21.821 | 90.00 | 102.56 | 90.00 | -140854.305 kJ/mol | 1.43% | Download CIF |
| UMA Best | C2/c (15) | 14.052 | 5.175 | 22.685 | 90.00 | 100.43 | 90.00 | -1106.800 eV | 0.24% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.563 | 5.273 | 21.011 | 90.00 | 101.30 | 90.00 | -557.566 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.901 | 5.074 | 22.163 | 90.00 | 103.29 | 90.00 | -70427.152 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.967 | 5.151 | 22.712 | 90.00 | 102.22 | 90.00 | -553.386 eV | 0.52% | 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.