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) | 22.942 | 7.583 | 22.732 | 90.00 | 112.58 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.681 | 7.691 | 22.917 | 90.00 | 112.54 | 90.00 | -2348.256 eV | 0.57% | Download CIF |
| MACE-OFF | C2/c (15) | 22.874 | 7.510 | 22.589 | 90.00 | 112.63 | 90.00 | -269567.331 kJ/mol | 0.32% | Download CIF |
| UMA Best | C2/c (15) | 22.947 | 7.583 | 22.735 | 90.00 | 112.57 | 90.00 | -2341.519 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.210 | 7.707 | 23.038 | 90.00 | 112.33 | 90.00 | -2348.651 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.607 | 7.589 | 22.013 | 90.00 | 111.61 | 90.00 | -269567.488 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | C2/c (15) | 22.688 | 7.665 | 22.288 | 90.00 | 111.27 | 90.00 | -2341.469 eV | 0.81% | 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.