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) | 8.334 | 6.491 | 25.657 | 90.00 | 92.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.161 | 6.545 | 24.610 | 90.00 | 98.23 | 90.00 | -908.193 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 8.180 | 6.374 | 25.419 | 90.00 | 92.91 | 90.00 | -115505.348 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 8.339 | 6.493 | 25.670 | 90.00 | 92.80 | 90.00 | -905.235 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.174 | 7.222 | 23.403 | 90.00 | 103.87 | 90.00 | -908.285 eV | 4.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.331 | 6.511 | 24.199 | 90.00 | 92.90 | 90.00 | -115504.827 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.512 | 6.685 | 24.415 | 90.00 | 93.31 | 90.00 | -904.813 eV | 1.71% | 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.