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) | 26.952 | 5.857 | 24.914 | 90.00 | 99.01 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 26.732 | 5.840 | 24.327 | 90.00 | 98.94 | 90.00 | -2511.717 eV | 0.58% | Download CIF |
| MACE-OFF | C2/c (15) | 26.983 | 5.677 | 24.112 | 90.00 | 98.57 | 90.00 | -274627.890 kJ/mol | 1.11% | Download CIF |
| UMA Best | C2/c (15) | 27.036 | 5.846 | 24.534 | 90.00 | 98.92 | 90.00 | -2505.121 eV | 0.35% | Download CIF |
| GAFF+MACE | C2/c (15) | 26.712 | 5.621 | 24.840 | 90.00 | 96.85 | 90.00 | -2512.074 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.570 | 5.585 | 24.490 | 90.00 | 99.04 | 90.00 | -274628.063 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | C2/c (15) | 26.906 | 5.742 | 24.692 | 90.00 | 98.81 | 90.00 | -2504.971 eV | 0.52% | 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.