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) | 10.995 | 6.592 | 28.939 | 90.00 | 99.63 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 11.190 | 6.726 | 28.959 | 90.00 | 100.23 | 90.00 | -1555.168 eV | 0.70% | Download CIF |
| MACE-OFF | C2/c (15) | 10.795 | 6.309 | 28.569 | 90.00 | 99.89 | 90.00 | -153741.324 kJ/mol | 1.26% | Download CIF |
| UMA Best | C2/c (15) | 11.015 | 6.616 | 28.980 | 90.00 | 99.56 | 90.00 | -1552.465 eV | 0.12% | Download CIF |
| GAFF+MACE | C2/c (15) | 11.123 | 6.768 | 28.246 | 90.00 | 98.02 | 90.00 | -1555.112 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 10.830 | 6.358 | 28.466 | 90.00 | 99.03 | 90.00 | -153741.210 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | C2/c (15) | 11.029 | 6.676 | 28.892 | 90.00 | 98.48 | 90.00 | -1552.432 eV | 0.40% | 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.