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 | P2/c (13) | 15.942 | 7.761 | 26.342 | 90.00 | 124.24 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 16.075 | 7.475 | 26.105 | 90.00 | 123.39 | 90.00 | -1833.031 eV | 0.98% | Download CIF |
| MACE-OFF | P2/c (13) | 15.765 | 7.550 | 26.147 | 90.00 | 125.47 | 90.00 | -219191.197 kJ/mol | 0.87% | Download CIF |
| UMA Best | P2/c (13) | 15.945 | 7.764 | 26.354 | 90.00 | 124.25 | 90.00 | -1825.301 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 16.182 | 7.390 | 22.097 | 90.00 | 95.15 | 90.00 | -1833.060 eV | 6.43% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 15.373 | 7.555 | 21.714 | 90.00 | 91.93 | 90.00 | -219191.273 kJ/mol | 6.96% | Download CIF |
| GAFF+UMA | P2/c (13) | 15.490 | 7.584 | 26.409 | 90.00 | 123.04 | 90.00 | -1825.401 eV | 1.00% | 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.