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 | P21/c (14) | 23.151 | 8.707 | 18.494 | 90.00 | 111.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 22.780 | 8.488 | 18.141 | 90.00 | 111.84 | 90.00 | -2300.915 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 22.834 | 8.473 | 18.368 | 90.00 | 111.39 | 90.00 | -249716.803 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 23.155 | 8.708 | 18.497 | 90.00 | 111.90 | 90.00 | -2284.891 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 22.053 | 8.699 | 17.646 | 90.00 | 107.87 | 90.00 | -2301.389 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 22.722 | 8.594 | 18.086 | 90.00 | 109.55 | 90.00 | -249716.709 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 23.083 | 8.690 | 18.307 | 90.00 | 111.60 | 90.00 | -2284.676 eV | 0.28% | 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.