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 (4) | 10.449 | 6.955 | 16.365 | 90.00 | 98.17 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.319 | 6.915 | 16.031 | 90.00 | 97.44 | 90.00 | -792.656 eV | 0.71% | Download CIF |
| MACE-OFF | P21 (4) | 10.141 | 6.877 | 16.120 | 90.00 | 97.26 | 90.00 | -91250.197 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21 (4) | 10.421 | 6.927 | 16.346 | 90.00 | 98.19 | 90.00 | -790.517 eV | 0.13% | Download CIF |
| GAFF+MACE | P21 (4) | 10.279 | 6.923 | 15.865 | 90.00 | 95.30 | 90.00 | -792.618 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.118 | 6.899 | 16.112 | 90.00 | 95.34 | 90.00 | -91250.132 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21 (4) | 10.384 | 6.961 | 16.268 | 90.00 | 96.21 | 90.00 | -790.334 eV | 0.40% | 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.