491 skills found · Page 6 of 17
ChiCheng45 / GaussiumA Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
1234zou / MOKITOrbital transfer and automatic multi-reference calculation for quantum chemistry
aromanro / HartreeFockA program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals
jag1g13 / PycgtoolGenerate coarse-grained molecular dynamics models from atomistic trajectories.
SMTG-Bham / SurfaxeDealing with slabs for first principles calculations of surfaces
DrugBud-Suite / CADD VaultNo description available
aromanro / PythonCompphysSome python workbooks with various topics from Computational Physics
pnnl / IsicleIn silico chemical library engine for high-accuracy chemical property prediction
lipelopesoliveira / PyCOFBuilderA package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on the reticular approach
geem-lab / Overreact⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.
akensert / MolgraphGraph neural networks for molecular machine learning: Implemented and compatible with TensorFlow and Keras.
SMTG-Bham / EasyunfoldBand structure unfolding made easy!
qcscine / ChemotonNo description available
ifilot / PyqintAn Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization
IFMlab / ChemFlowComputational Chemistry Workflows
QChASM / AaronTools.pyPython tools for automating routine tasks encountered when running quantum chemistry computations.
SCM-NV / QmflowsThis library tackles the construction and efficient execution of computational chemistry workflows
chopralab / LemonA framework for rapidly mining structural information from the Protein Data Bank
DrugBud-Suite / DockM8All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
SMTG-Bham / ThermoParserA tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.
