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) | 28.109 | 6.039 | 15.181 | 90.00 | 103.24 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 26.977 | 6.789 | 14.090 | 90.00 | 103.50 | 90.00 | -1704.770 eV | 3.96% | Download CIF |
| MACE-OFF | C2/c (15) | 27.292 | 6.127 | 14.102 | 90.00 | 103.69 | 90.00 | -174640.179 kJ/mol | 1.95% | Download CIF |
| UMA Best | C2/c (15) | 27.966 | 6.042 | 15.189 | 90.00 | 103.61 | 90.00 | -1699.078 eV | 0.14% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.362 | 6.524 | 14.272 | 90.00 | 103.73 | 90.00 | -1704.576 eV | 2.82% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.711 | 6.390 | 13.741 | 90.00 | 102.88 | 90.00 | -174640.164 kJ/mol | 3.41% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.463 | 6.340 | 14.821 | 90.00 | 103.18 | 90.00 | -1698.978 eV | 1.61% | 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.