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) | 21.711 | 10.421 | 15.176 | 90.00 | 134.35 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.622 | 10.440 | 14.445 | 90.00 | 132.56 | 90.00 | -1656.025 eV | 1.83% | Download CIF |
| MACE-OFF | C2/c (15) | 21.262 | 10.172 | 14.728 | 90.00 | 133.40 | 90.00 | -174658.119 kJ/mol | 1.32% | Download CIF |
| UMA Best | C2/c (15) | 21.740 | 10.449 | 15.190 | 90.00 | 134.26 | 90.00 | -1645.267 eV | 0.09% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.043 | 10.760 | 14.776 | 90.00 | 126.83 | 90.00 | -1654.516 eV | 3.73% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.285 | 10.655 | 15.207 | 90.00 | 127.71 | 90.00 | -174656.395 kJ/mol | 2.89% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.583 | 10.743 | 15.446 | 90.00 | 128.17 | 90.00 | -1643.902 eV | 3.02% | 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.