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) | 21.329 | 7.666 | 27.958 | 90.00 | 105.69 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.502 | 7.650 | 27.359 | 90.00 | 105.86 | 90.00 | -3006.166 eV | 0.54% | Download CIF |
| MACE-OFF | C2/c (15) | 21.006 | 7.449 | 27.452 | 90.00 | 104.30 | 90.00 | -353610.456 kJ/mol | 1.15% | Download CIF |
| UMA Best | C2/c (15) | 21.321 | 7.664 | 27.952 | 90.00 | 105.69 | 90.00 | -2999.730 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.779 | 7.420 | 28.008 | 90.00 | 105.86 | 90.00 | -3005.677 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.348 | 7.173 | 27.704 | 90.00 | 105.12 | 90.00 | -353609.682 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | C2/c (15) | 21.432 | 7.535 | 27.880 | 90.00 | 106.27 | 90.00 | -2999.309 eV | 0.46% | 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.