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 (5) | 22.828 | 9.832 | 21.166 | 90.00 | 118.42 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 21.544 | 9.612 | 20.011 | 90.00 | 116.42 | 90.00 | -2715.166 eV | 2.40% | Download CIF |
| MACE-OFF | C2 (5) | 22.656 | 9.629 | 20.815 | 90.00 | 118.69 | 90.00 | -299096.140 kJ/mol | 0.77% | Download CIF |
| UMA Best | C2 (5) | 22.799 | 9.627 | 20.701 | 90.00 | 118.20 | 90.00 | -2700.967 eV | 0.75% | Download CIF |
| GAFF+MACE | C2 (5) | 21.546 | 9.579 | 21.388 | 90.00 | 119.07 | 90.00 | -2712.491 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 22.321 | 9.501 | 21.664 | 90.00 | 119.79 | 90.00 | -299095.412 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | C2 (5) | 22.606 | 9.547 | 21.987 | 90.00 | 119.58 | 90.00 | -2699.511 eV | 1.40% | 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.