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) | 23.437 | 5.334 | 17.444 | 90.00 | 119.90 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.615 | 5.429 | 17.763 | 90.00 | 117.52 | 90.00 | -1295.719 eV | 1.41% | Download CIF |
| MACE-OFF | C2/c (15) | 23.351 | 5.301 | 17.334 | 90.00 | 119.45 | 90.00 | -149279.671 kJ/mol | 0.31% | Download CIF |
| UMA Best | C2/c (15) | 23.563 | 5.382 | 17.449 | 90.00 | 119.76 | 90.00 | -1287.014 eV | 0.26% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.816 | 5.438 | 17.440 | 90.00 | 118.11 | 90.00 | -1295.714 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.092 | 5.219 | 17.238 | 90.00 | 118.95 | 90.00 | -149281.300 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.421 | 5.457 | 17.308 | 90.00 | 121.00 | 90.00 | -1288.883 eV | 0.63% | 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.