├── .flake8 ├── .github └── workflows │ ├── gh-pages.yml │ ├── lint.yml │ ├── release.yml │ └── test.yml ├── .gitignore ├── .rstcheck.cfg ├── ACKNOWLEDGMENTS.md ├── CHANGELOG.md ├── CITATION.cff ├── LICENSE ├── README.md ├── docs ├── Makefile ├── _static │ ├── logo-icon-dark.svg │ ├── logo-icon-light.svg │ ├── logo-text-dark.svg │ └── logo-text-light.svg ├── bite_angle.rst ├── buried_volume.rst ├── cli.rst ├── cone_angle.rst ├── conf.py ├── conformer.rst ├── dispersion.rst ├── images │ ├── bite_angle │ │ ├── bite_angle.png │ │ └── inverted.png │ ├── buried_volume │ │ ├── buried_volume.png │ │ └── steric_map.png │ ├── cone_angle │ │ └── PdPMe3_cone_angle.png │ ├── local_force │ │ ├── compliance.svg │ │ └── local.svg │ ├── pyramidalization │ │ └── pyramidalization.svg │ └── sterimol │ │ └── tBu_sterimol.png ├── index.rst ├── installation.rst ├── local_force.rst ├── make.bat ├── notes.rst ├── pyramidalization.rst ├── refs.bib ├── sasa.rst ├── solid_angle.rst ├── sterimol.rst └── xtb.rst ├── environment-dev.yml ├── environment-opt.yml ├── environment.yml ├── morfeus ├── __init__.py ├── __main__.py ├── bite_angle.py ├── buried_volume.py ├── calculators.py ├── cone_angle.py ├── config.py ├── conformer.py ├── d3_data.py ├── data.py ├── dispersion.py ├── geometry.py ├── io.py ├── local_force.py ├── plotting.py ├── py.typed ├── pyramidalization.py ├── qc.py ├── sasa.py ├── solid_angle.py ├── sterimol.py ├── typing.py ├── utils.py ├── visible_volume.py └── xtb.py ├── noxfile.py ├── pyproject.toml ├── requirements-dev.txt ├── requirements-opt.txt ├── requirements.txt ├── setup.py └── tests ├── __init__.py ├── data ├── bite_angle │ ├── reference_data.csv │ └── xyz │ │ ├── cis-B01_XantPhos.xyz │ │ ├── cis-B02_SiXantPhos.xyz │ │ ├── cis-B03_NiXantPhos.xyz │ │ ├── cis-B04_BnNiXantPhos.xyz │ │ ├── cis-B05_Kamer2.xyz │ │ ├── cis-B07_Kamer4.xyz │ │ ├── cis-B08_Kamer5.xyz │ │ ├── cis-B09_DPEPhos.xyz │ │ ├── cis-B10_DBFPhos.xyz │ │ ├── cis-B11_Kamer1.xyz │ │ ├── cis-B12_Kamer6.xyz │ │ ├── cis-B13_Kamer8.xyz │ │ ├── cis-B14_Kamer7.xyz │ │ ├── cis-B15_CyXantPhos.xyz │ │ ├── cis-B16_DCyPEPhos.xyz │ │ ├── cis-B18_R_BIPHEP.xyz │ │ ├── cis-B19_R_BIPHEMP.xyz │ │ ├── cis-B20_R_MeO_BIPHEP.xyz │ │ ├── cis-B21_R_C3_Tunephos.xyz │ │ ├── cis-B22_R_BINAP.xyz │ │ ├── cis-B23_R_tolyl_BINAP.xyz │ │ ├── cis-B24_R_DCyBIPHEP.xyz │ │ ├── cis-B25_R_BISBI.xyz │ │ ├── cis-B26_DPPN.xyz │ │ ├── cis-B27_DPBP.xyz │ │ ├── cis-B28_S_PhanePhos.xyz │ │ ├── cis-B29_S_Spanphos.xyz │ │ ├── cis-B30_dppf.xyz │ │ ├── cis-B33_dppm.xyz │ │ ├── cis-B34_dppe.xyz │ │ ├── cis-B35_dppp.xyz │ │ ├── cis-B36_dppb.xyz │ │ ├── cis-B37_dcype.xyz │ │ ├── cis-B38_DPPethylene.xyz │ │ ├── cis-B39_SS_Chiraphos.xyz │ │ ├── cis-B40_R_Prophos.xyz │ │ ├── cis-B41_DFPPE.xyz │ │ ├── cis-B42_RR_Me_DUPHOS.xyz │ │ ├── cis-B43_RR_iPr_BPE.xyz │ │ ├── cis-B44_RR_Ph_BPE.xyz │ │ ├── cis-B45_R_DIOP.xyz │ │ ├── inverted.xyz │ │ ├── trans-B04_BnNiXantPhos.xyz │ │ ├── trans-B05_Kamer2.xyz │ │ ├── trans-B10_DBFPhos.xyz │ │ ├── trans-B12_Kamer6.xyz │ │ ├── trans-B13_Kamer8.xyz │ │ ├── trans-B15_CyXantPhos.xyz │ │ ├── trans-B16_DCyPEPhos.xyz │ │ ├── trans-B17_tBuXantPhos.xyz │ │ ├── trans-B25_R_BISBI.xyz │ │ ├── trans-B27_DPBP.xyz │ │ └── trans-B29_S_SPANPhos.xyz ├── buried_volume │ ├── reference_data.csv │ └── xyz │ │ ├── 1.xyz │ │ ├── 10.xyz │ │ ├── 11.xyz │ │ ├── 12.xyz │ │ ├── 13.xyz │ │ ├── 14.xyz │ │ ├── 15.xyz │ │ ├── 16.xyz │ │ ├── 17.xyz │ │ ├── 18.xyz │ │ ├── 2.xyz │ │ ├── 3.xyz │ │ ├── 4.xyz │ │ ├── 5.xyz │ │ ├── 6.xyz │ │ ├── 7.xyz │ │ ├── 8.xyz │ │ └── 9.xyz ├── cone_angle │ ├── cone_angles.csv │ ├── cone_angles_max.csv │ ├── ni │ │ ├── NiN(i-Pr)3.xyz │ │ ├── NiNBz3.xyz │ │ ├── NiNEt3.xyz │ │ ├── NiNH3.xyz │ │ ├── NiNMe3.xyz │ │ ├── NiP(i-Bu)3.xyz │ │ ├── NiP(i-Pr)(t-Bu)2.xyz │ │ ├── NiP(i-Pr)2(t-Bu).xyz │ │ ├── NiP(i-Pr)3.xyz │ │ ├── NiP(m-(t-Bu)Ph)3.xyz │ │ ├── NiP(m-ClPh)3.xyz │ │ ├── NiP(m-MePh)3.xyz │ │ ├── NiP(n-Bu)3.xyz │ │ ├── NiP(o-MePh)3.xyz │ │ ├── NiP(p-ClPh)3.xyz │ │ ├── NiP(p-FPh)3.xyz │ │ ├── NiP(p-MePh)3.xyz │ │ ├── NiP(p-OMePh)3.xyz │ │ ├── NiP(t-Bu)3.xyz │ │ ├── NiPBz3.xyz │ │ ├── NiPEt(i-Pr)2.xyz │ │ ├── NiPEt(t-Bu)2.xyz │ │ ├── NiPEt2(i-Pr).xyz │ │ ├── NiPEt2(t-Bu).xyz │ │ ├── NiPEt3.xyz │ │ ├── NiPMe(i-Pr)2.xyz │ │ ├── NiPMe(t-Bu)2.xyz │ │ ├── NiPMe2(i-Pr).xyz │ │ ├── NiPMe2(t-Bu).xyz │ │ ├── NiPMe2Et.xyz │ │ ├── NiPMe3.xyz │ │ ├── NiPMeEt2.xyz │ │ ├── NiPPh(n-Bu)2.xyz │ │ ├── NiPPh(t-Bu)2.xyz │ │ ├── NiPPh2(i-Bu).xyz │ │ ├── NiPPh2(i-Pr).xyz │ │ ├── NiPPh2(n-Bu).xyz │ │ ├── NiPPh2(t-Bu).xyz │ │ ├── NiPPh2Bz.xyz │ │ ├── NiPPh2Cl.xyz │ │ ├── NiPPh2Et.xyz │ │ ├── NiPPh2H.xyz │ │ ├── NiPPh2Me.xyz │ │ ├── NiPPh3.xyz │ │ ├── NiPPhEt2.xyz │ │ ├── NiPPhMe2.xyz │ │ └── maximum │ │ │ ├── NiN(i-Pr)3.xyz │ │ │ ├── NiNBz3.xyz │ │ │ ├── NiNEt3.xyz │ │ │ ├── NiP(i-Bu)3.xyz │ │ │ ├── NiP(i-Pr)(t-Bu)2.xyz │ │ │ ├── NiP(i-Pr)2(t-Bu).xyz │ │ │ ├── NiP(i-Pr)3.xyz │ │ │ ├── NiP(m-(t-Bu)Ph)3.xyz │ │ │ ├── NiP(m-ClPh)3.xyz │ │ │ ├── NiP(m-MePh)3.xyz │ │ │ ├── NiP(n-Bu)3.xyz │ │ │ ├── NiP(o-MePh)3.xyz │ │ │ ├── NiP(p-OMePh)3.xyz │ │ │ ├── NiPBz3.xyz │ │ │ ├── NiPEt(i-Pr)2.xyz │ │ │ ├── NiPEt(t-Bu)2.xyz │ │ │ ├── NiPEt2(i-Pr).xyz │ │ │ ├── NiPEt2(t-Bu).xyz │ │ │ ├── NiPEt3.xyz │ │ │ ├── NiPMe(i-Pr)2.xyz │ │ │ ├── NiPMe2Et.xyz │ │ │ ├── NiPMeEt2.xyz │ │ │ ├── NiPPh(n-Bu)2.xyz │ │ │ ├── NiPPh2(i-Bu).xyz │ │ │ ├── NiPPh2(i-Pr).xyz │ │ │ ├── NiPPh2(n-Bu).xyz │ │ │ ├── NiPPh2Bz.xyz │ │ │ ├── NiPPh2Et.xyz │ │ │ └── NiPPhEt2.xyz │ ├── pd │ │ ├── PdN(i-Pr)3.xyz │ │ ├── PdNBz3.xyz │ │ ├── PdNEt3.xyz │ │ ├── PdNH3.xyz │ │ ├── PdNMe3.xyz │ │ ├── PdP(i-Bu)3.xyz │ │ ├── PdP(i-Pr)(t-Bu)2.xyz │ │ ├── PdP(i-Pr)2(t-Bu).xyz │ │ ├── PdP(i-Pr)3.xyz │ │ ├── PdP(m-(t-Bu)Ph)3.xyz │ │ ├── PdP(m-ClPh)3.xyz │ │ ├── PdP(m-MePh)3.xyz │ │ ├── PdP(n-Bu)3.xyz │ │ ├── PdP(o-MePh)3.xyz │ │ ├── PdP(p-ClPh)3.xyz │ │ ├── PdP(p-FPh)3.xyz │ │ ├── PdP(p-MePh)3.xyz │ │ ├── PdP(p-OMePh)3.xyz │ │ ├── PdP(t-Bu)3.xyz │ │ ├── PdPBz3.xyz │ │ ├── PdPEt(i-Pr)2.xyz │ │ ├── PdPEt(t-Bu)2.xyz │ │ ├── PdPEt2(i-Pr).xyz │ │ ├── PdPEt2(t-Bu).xyz │ │ ├── PdPEt3.xyz │ │ ├── PdPMe(i-Pr)2.xyz │ │ ├── PdPMe(t-Bu)2.xyz │ │ ├── PdPMe2(i-Pr).xyz │ │ ├── PdPMe2(t-Bu).xyz │ │ ├── PdPMe2Et.xyz │ │ ├── PdPMe3.xyz │ │ ├── PdPMeEt2.xyz │ │ ├── PdPPh(n-Bu)2.xyz │ │ ├── PdPPh(t-Bu)2.xyz │ │ ├── PdPPh2(i-Bu).xyz │ │ ├── PdPPh2(i-Pr).xyz │ │ ├── PdPPh2(n-Bu).xyz │ │ ├── PdPPh2(t-Bu).xyz │ │ ├── PdPPh2Bz.xyz │ │ ├── PdPPh2Cl.xyz │ │ ├── PdPPh2Et.xyz │ │ ├── PdPPh2H.xyz │ │ ├── PdPPh2Me.xyz │ │ ├── PdPPh3.xyz │ │ ├── PdPPhEt2.xyz │ │ ├── PdPPhMe2.xyz │ │ └── maximum │ │ │ ├── PdN(i-Pr)3.xyz │ │ │ ├── PdNBz3.xyz │ │ │ ├── PdNEt3.xyz │ │ │ ├── PdP(i-Bu)3.xyz │ │ │ ├── PdP(i-Pr)(t-Bu)2.xyz │ │ │ ├── PdP(i-Pr)2(t-Bu).xyz │ │ │ ├── PdP(i-Pr)3.xyz │ │ │ ├── PdP(m-(t-Bu)Ph)3.xyz │ │ │ ├── PdP(m-ClPh)3.xyz │ │ │ ├── PdP(m-MePh)3.xyz │ │ │ ├── PdP(n-Bu)3.xyz │ │ │ ├── PdP(o-MePh)3.xyz │ │ │ ├── PdP(p-OMePh)3.xyz │ │ │ ├── PdPBz3.xyz │ │ │ ├── PdPEt(i-Pr)2.xyz │ │ │ ├── PdPEt(t-Bu)2.xyz │ │ │ ├── PdPEt2(i-Pr).xyz │ │ │ ├── PdPEt2(t-Bu).xyz │ │ │ ├── PdPEt3.xyz │ │ │ ├── PdPMe(i-Pr)2.xyz │ │ │ ├── PdPMe2Et.xyz │ │ │ ├── PdPMeEt2.xyz │ │ │ ├── PdPPh(n-Bu)2.xyz │ │ │ ├── PdPPh2(i-Bu).xyz │ │ │ ├── PdPPh2(i-Pr).xyz │ │ │ ├── PdPPh2(n-Bu).xyz │ │ │ ├── PdPPh2Bz.xyz │ │ │ ├── PdPPh2Et.xyz │ │ │ └── PdPPhEt2.xyz │ └── pt │ │ ├── PtN(i-Pr)3.xyz │ │ ├── PtNBz3.xyz │ │ ├── PtNEt3.xyz │ │ ├── PtNH3.xyz │ │ ├── PtNMe3.xyz │ │ ├── PtP(i-Bu)3.xyz │ │ ├── PtP(i-Pr)(t-Bu)2.xyz │ │ ├── PtP(i-Pr)2(t-Bu).xyz │ │ ├── PtP(i-Pr)3.xyz │ │ ├── PtP(m-(t-Bu)Ph)3.xyz │ │ ├── PtP(m-ClPh)3.xyz │ │ ├── PtP(m-MePh)3.xyz │ │ ├── PtP(n-Bu)3.xyz │ │ ├── PtP(o-MePh)3.xyz │ │ ├── PtP(p-ClPh)3.xyz │ │ ├── PtP(p-FPh)3.xyz │ │ ├── PtP(p-MePh)3.xyz │ │ ├── PtP(p-OMePh)3.xyz │ │ ├── PtP(t-Bu)3.xyz │ │ ├── PtPBz3.xyz │ │ ├── PtPEt(i-Pr)2.xyz │ │ ├── PtPEt(t-Bu)2.xyz │ │ ├── PtPEt2(i-Pr).xyz │ │ ├── PtPEt2(t-Bu).xyz │ │ ├── PtPEt3.xyz │ │ ├── PtPMe(i-Pr)2.xyz │ │ ├── PtPMe(t-Bu)2.xyz │ │ ├── PtPMe2(i-Pr).xyz │ │ ├── PtPMe2(t-Bu).xyz │ │ ├── PtPMe2Et.xyz │ │ ├── PtPMe3.xyz │ │ ├── PtPMeEt2.xyz │ │ ├── PtPPh(n-Bu)2.xyz │ │ ├── PtPPh(t-Bu)2.xyz │ │ ├── PtPPh2(i-Bu).xyz │ │ ├── PtPPh2(i-Pr).xyz │ │ ├── PtPPh2(n-Bu).xyz │ │ ├── PtPPh2(t-Bu).xyz │ │ ├── PtPPh2Bz.xyz │ │ ├── PtPPh2Cl.xyz │ │ ├── PtPPh2Et.xyz │ │ ├── PtPPh2H.xyz │ │ ├── PtPPh2Me.xyz │ │ ├── PtPPh3.xyz │ │ ├── PtPPhEt2.xyz │ │ ├── PtPPhMe2.xyz │ │ └── maximum │ │ ├── PtN(i-Pr)3.xyz │ │ ├── PtNBz3.xyz │ │ ├── PtNEt3.xyz │ │ ├── PtP(i-Bu)3.xyz │ │ ├── PtP(i-Pr)(t-Bu)2.xyz │ │ ├── PtP(i-Pr)2(t-Bu).xyz │ │ ├── PtP(i-Pr)3.xyz │ │ ├── PtP(m-(t-Bu)Ph)3.xyz │ │ ├── PtP(m-ClPh)3.xyz │ │ ├── PtP(m-MePh)3.xyz │ │ ├── PtP(n-Bu)3.xyz │ │ ├── PtP(o-MePh)3.xyz │ │ ├── PtP(p-OMePh)3.xyz │ │ ├── PtPBz3.xyz │ │ ├── PtPEt(i-Pr)2.xyz │ │ ├── PtPEt(t-Bu)2.xyz │ │ ├── PtPEt2(i-Pr).xyz │ │ ├── PtPEt2(t-Bu).xyz │ │ ├── PtPEt3.xyz │ │ ├── PtPMe(i-Pr)2.xyz │ │ ├── PtPMe2Et.xyz │ │ ├── PtPMeEt2.xyz │ │ ├── PtPPh(n-Bu)2.xyz │ │ ├── PtPPh2(i-Bu).xyz │ │ ├── PtPPh2(i-Pr).xyz │ │ ├── PtPPh2(n-Bu).xyz │ │ ├── PtPPh2Bz.xyz │ │ ├── PtPPh2Et.xyz │ │ └── PtPPhEt2.xyz ├── dispersion │ └── periodic_table.csv ├── local_force │ ├── 1 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 2 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 3 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 4 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 5 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 6 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 7 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 8 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 9 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 10 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 11 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 12 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 13 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 14 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 15 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 16 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 17 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 18 │ │ ├── freq-hp.log │ │ ├── freq-lm.log │ │ ├── freq-nosymm.fchk │ │ └── freq-nosymm.log │ ├── 19 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 20 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 21 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 22 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 23 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 24 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 25 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 26 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 27 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 28 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 29 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 30 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 31 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 32 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 33 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 34 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 35 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 36 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 37 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 38 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 39 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ ├── 40 │ │ ├── freq-hp.log │ │ └── freq-lm.log │ └── reference_data.csv ├── sasa │ ├── areas.csv │ ├── atom_areas │ │ ├── 1.txt │ │ ├── 10.txt │ │ ├── 11.txt │ │ ├── 12.txt │ │ ├── 13.txt │ │ ├── 14.txt │ │ ├── 15.txt │ │ ├── 16.txt │ │ ├── 17.txt │ │ ├── 18.txt │ │ ├── 2.txt │ │ ├── 3.txt │ │ ├── 4.txt │ │ ├── 5.txt │ │ ├── 6.txt │ │ ├── 7.txt │ │ ├── 8.txt │ │ └── 9.txt │ └── xyz ├── solid_angle │ ├── ni │ ├── pd │ ├── pt │ ├── solid_angles.csv │ └── solid_angles_max.csv ├── sterimol │ ├── gjfs │ │ ├── 1Nap.gjf │ │ ├── 35diMePh.gjf │ │ ├── 4-ClC6H5.gjf │ │ ├── 4MeOPh.gjf │ │ ├── 4MePh.gjf │ │ ├── Adamantyl.gjf │ │ ├── Bn.gjf │ │ ├── CEt3.gjf │ │ ├── CH2iPr.gjf │ │ ├── CH2tBu.gjf │ │ ├── CHEt2.gjf │ │ ├── CHPh2.gjf │ │ ├── CHPr2.gjf │ │ ├── CHiPr2.gjf │ │ ├── Et.gjf │ │ ├── H.gjf │ │ ├── Me.gjf │ │ ├── Phenyl.gjf │ │ ├── c-Hexyl.gjf │ │ ├── iPr.gjf │ │ ├── nBu.gjf │ │ 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