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) | 34.043 | 6.850 | 15.160 | 90.00 | 101.50 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 33.320 | 6.665 | 14.586 | 90.00 | 102.09 | 90.00 | -2180.843 eV | 1.49% | Download CIF |
| MACE-OFF | C2/c (15) | 33.721 | 6.525 | 14.943 | 90.00 | 101.90 | 90.00 | -253852.225 kJ/mol | 1.22% | Download CIF |
| UMA Best | C2/c (15) | 34.055 | 6.848 | 15.164 | 90.00 | 101.50 | 90.00 | -2172.861 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 33.298 | 6.657 | 14.582 | 90.00 | 101.70 | 90.00 | -2180.895 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 33.148 | 6.656 | 14.894 | 90.00 | 102.31 | 90.00 | -253852.234 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | C2/c (15) | 34.003 | 6.847 | 15.155 | 90.00 | 101.47 | 90.00 | -2172.858 eV | 0.03% | 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.