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) | 30.865 | 4.766 | 21.736 | 90.00 | 123.93 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 31.088 | 4.695 | 22.225 | 90.00 | 124.24 | 90.00 | -1750.573 eV | 0.77% | Download CIF |
| MACE-OFF | C2/c (15) | 28.867 | 5.053 | 20.659 | 90.00 | 120.14 | 90.00 | -230745.805 kJ/mol | 3.26% | Download CIF |
| UMA Best | C2/c (15) | 30.950 | 4.786 | 21.815 | 90.00 | 124.04 | 90.00 | -1745.042 eV | 0.19% | Download CIF |
| GAFF+MACE | C2/c (15) | 35.933 | 4.665 | 22.236 | 90.00 | 128.21 | 90.00 | -1751.735 eV | 3.87% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 28.313 | 5.064 | 21.410 | 90.00 | 122.42 | 90.00 | -230745.737 kJ/mol | 2.81% | Download CIF |
| GAFF+UMA | C2/c (15) | 32.163 | 4.621 | 23.881 | 90.00 | 130.25 | 90.00 | -1744.677 eV | 3.44% | 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.