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) | 15.519 | 12.716 | 19.369 | 90.00 | 111.03 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 15.305 | 12.598 | 18.556 | 90.00 | 109.15 | 90.00 | -2500.664 eV | 1.26% | Download CIF |
| MACE-OFF | C2/c (15) | 15.425 | 12.524 | 19.049 | 90.00 | 111.18 | 90.00 | -318440.085 kJ/mol | 0.64% | Download CIF |
| UMA Best | C2/c (15) | 15.532 | 12.734 | 19.395 | 90.00 | 111.01 | 90.00 | -2487.871 eV | 0.06% | Download CIF |
| GAFF+MACE | C2/c (15) | 15.301 | 12.601 | 18.553 | 90.00 | 109.16 | 90.00 | -2500.674 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 15.436 | 12.599 | 19.000 | 90.00 | 111.78 | 90.00 | -318440.075 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | C2/c (15) | 15.515 | 12.879 | 19.397 | 90.00 | 111.91 | 90.00 | -2487.697 eV | 0.32% | 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.