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) | 41.510 | 6.490 | 15.233 | 90.00 | 95.43 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 42.238 | 6.356 | 14.762 | 90.00 | 98.49 | 90.00 | -2811.982 eV | 1.44% | Download CIF |
| MACE-OFF | C2/c (15) | 42.199 | 6.178 | 14.861 | 90.00 | 98.67 | 90.00 | -299818.642 kJ/mol | 1.79% | Download CIF |
| UMA | C2/c (15) | 42.534 | 6.355 | 15.151 | 90.00 | 98.86 | 90.00 | -2803.409 eV | 1.17% | Download CIF |
| GAFF+MACE | C2/c (15) | 42.431 | 6.274 | 14.830 | 90.00 | 99.31 | 90.00 | -2811.972 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 40.965 | 6.137 | 15.112 | 90.00 | 96.67 | 90.00 | -299819.005 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 41.329 | 6.301 | 15.457 | 90.00 | 96.32 | 90.00 | -2803.436 eV | 0.89% | 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.