science
Scientific computing and research tools
511 packages
Browse the complete collection of 511 FreeBSD science packages available in the ports tree. Every package can be installed with a single pkg install command. The most popular packages in this category include py311-scipy, hdf5, py311-scikit-learn.
Most Popular
py311-scipy1.11.1_4,1Scientific tools for Python183 rdepshdf51.12.2_2,1Hierarchical Data Format library (from NCSA) (latest)87 rdepspy311-scikit-learn1.7.2Machine learning algorithms for python47 rdepslibaec1.1.4Adaptive entropy coding library41 rdepsnetcdf4.9.3C library for machine-independent, array-oriented data access33 rdeps
All Packages
511 results
py311-scipy1.11.1_4,1
Scientific tools for Python183 rdepshdf51.12.2_2,1
Hierarchical Data Format library (from NCSA) (latest)87 rdepspy311-scikit-learn1.7.2
Machine learning algorithms for python47 rdepslibaec1.1.4
Adaptive entropy coding library41 rdepsnetcdf4.9.3
C library for machine-independent, array-oriented data access33 rdepspy311-h5py3.15.1
General-purpose Python interface to the HDF5 library33 rdepsp5-Chemistry-Mol0.40
Perl toolkit to describe molecules20 rdepslibxc6.2.2
Library of exchange-correlation functionals for DFT18 rdepspy311-libpysal4.13.0
Core components of PySAL A library of spatial analysis functions16 rdepspy311-dimod0.12.21
DWave: Shared API for QUBO/Ising samplers10 rdepsopenbabel3.1.1.178_6
Chemical toolbox designed to speak the many languages of chemical data9 rdepspy311-spglib2.6.0
Library for finding and handling crystal symmetries (python binding)9 rdepsmctc-lib0.5.0
Computation tool chain library to work with molecular structure data8 rdepspy311-netCDF41.7.2
Python Interface to the NetCDF Library (versions 3 and 4)8 rdepspy311-ase3.26.0
Atomic simulation environment7 rdepsPETSc3.22.4_1
Suite of data structures and routines from Argonne National Laboratory6 rdepsp5-Chemistry-Pattern0.27_1
Chemical substructure pattern matching6 rdepsp5-Chemistry-Ring0.20_1
Represent a ring as a substructure of a molecule6 rdepspy311-dwave-samplers1.6.0
DWave: Classical algorithms for solving binary quadratic models6 rdepssilo4.12.0
Mesh and field I/O library and scientific database6 rdepslibint1.2.1.15
Evaluate the integrals in modern atomic and molecular theory5 rdepsp5-Chemistry-Bond-Find0.23_1
Detect bonds in a molecule and assign formal bond orders5 rdepsp5-Chemistry-File-SMILES0.47_2
SMILES linear notation parser/writer5 rdepspy311-dwave-networkx0.8.18
DWave: Extension of the NetworkX Python package for graphs5 rdepspy311-pymatgen2025.10.7
Python Materials Genomics is a robust materials analysis code5 rdepscgnslib4.5.1,1
CFD General Notation System library code4 rdepsconduit0.9.5_1
Simplified data exchange for HPC simulations4 rdepseccodes2.44.0
ECMWF API for WMO FM-92 GRIB and FM-94 BUFR messages4 rdepshypre2.33.0_1
Scalable Linear Solvers and Multigrid Methods4 rdepsorthanc1.12.10_1
Lightweight DICOM server for healthcare and medical research4 rdepsp5-Chemistry-Canonicalize0.11_1
Number the atoms in a molecule in a unique way4 rdepspy311-cirq-core1.6.1_1
Framework for Noisy Intermediate Scale Quantum (NISQ) circuits4 rdepspy311-dwave-cloud-client0.14.0
DWave: REST interface to communicate with D-Wave Solver API servers4 rdepspy311-esda2.8.0
Exploratory Spatial Data Analysis4 rdepsspglib2.6.0
C library for finding and handling crystal symmetries4 rdepsudunits2.2.28
Library for manipulating units of physical quantities4 rdepsInsightToolkit5.3.0_9
Insight Toolkit3 rdepsR-cran-e10711.7.17
Misc Functions of the Department of Statistics (e1071), TU Wien3 rdepsR-cran-kernlab0.9.33
Kernel-Based Machine Learning Lab3 rdepsavogadrolibs1.100.0_1
Avogadro2 libraries for chemical editor and visualization applications3 rdepskim-api2.4.1
Framework for reliable, reproducible, portable molecular simulations3 rdepsmmdb22.0.22
C++ toolkit for working with macromolecular coordinate files3 rdepsp5-Chemistry-InternalCoords0.18_1
Represent the position of an atom using internal coordinates3 rdepsp5-Chemistry-MacroMol0.06_1
Perl toolkit to describe macromolecules3 rdepspagmo22.19.1_7
Platform to perform parallel computations of optimization tasks3 rdepspy311-dwave-preprocessing0.6.10
DWave: Preprocessing tools to aid in solving binary quadratic models3 rdepspy311-dwave-system1.33.0
DWave: API for incorporating the D-Wave system as a sampler3 rdepspy311-phonopy2.42.0_2
Package for phonon calculations at harmonic and quasi-harmonic levels3 rdepspy311-qcelemental0.29.0_1
Essentials for quantum chemistry3 rdepsrubygem-rgeo3.0.1
Geospatial data library for Ruby (RGeo)3 rdepswannier903.1.0_5
Maximally-localized Wannier functions (MLWFs) and Wannier903 rdepsabinit10.4.7
Full-featured atomic-scale first-principles simulation software2 rdepsbuddy2.4_2
Binary Decision Diagram library2 rdepscdo2.5.4_1
Climate Data Operators2 rdepschemical-mime-data0.1.94_12
Collection of chemical MIME types for UNIX desktops2 rdepsdlib-cpp20.0_1
Machine learning framework written in C++2 rdepserkale-pseudopotentialsg20220405
Pseudopotentials for Erkale, the quantum chemistry program2 rdepshdf4.3.0,1
Hierarchical Data Format library (from NCSA)2 rdepshealpix3.50_6
Software for pixelization, visualization, etc of data on the sphere2 rdepslibccp48.0.0
Protein X-ray crystallography toolkit2 rdepslibctl4.5.0_5
Control Language Library2 rdepslibmbd0.12.5_4
Many-body dispersion library2 rdepslibmsym0.2.3
Molecular point group symmetry library2 rdepslibsvm3.24
Library for Support Vector Machines2 rdepsmaeparser1.3.3_1
Parser for Schrodinger Maestro files2 rdepsmcstas2.5
Monte Carlo neutron ray tracing package2 rdepsmpqc2.3.1_52
Massively Parallel Quantum Chemistry Program2 rdepsnetcdf-fortran4.6.2
Fortran library for machine-independent, array-oriented data access2 rdepsp5-Chemistry-File-PDB0.23_1
Perl module to read and write PDB files2 rdepsp5-Chemistry-File-SMARTS0.22_1
SMARTS chemical substructure pattern linear notation parser2 rdepsp5-Geo-Coordinates-Converter0.13_1
Simple converter of geo coordinates2 rdepsplumed2.9.3_1
PLUgin for MolEcular Dynamics2 rdepspy311-OpenFermion1.7.1_1
Electronic structure package for quantum computers2 rdepspy311-asdf-standard1.4.0
ASDF Standard schemas2 rdepspy311-cirq-google1.6.1
Google Cirq adapter for IQM's quantum architectures2 rdepspy311-dlib20.0.0_1
Machine learning framework written in C++ (python bindings)2 rdepspy311-dwave-optimization0.6.6_1
DWave: Nonlinear models for industrial optimization problems2 rdepspy311-meshio5.3.5
I/O for many mesh formats2 rdepspy311-penaltymodel1.3.0
DWave: Utilities and interfaces for using penalty models2 rdepspy311-pyscf2.8.0_2
Python module for quantum chemistry2 rdepspy311-qcengine0.30.0_4
Quantum chemistry program executor and IO standardizer (QCSchema)2 rdepspy311-quantities0.16.2
Support for physical quantities with units, based on numpy2 rdepspy311-segregation2.5.3
Analytics for spatial and non-spatial segregation in Python2 rdepspy311-spaghetti1.7.6
Analysis of Network-constrained Spatial Data2 rdepspy311-tensorflow2.13.1
Computation using data flow graphs for scalable machine learning2 rdepspy311-tobler0.12.1
Areal Interpolation2 rdepspy311-trainstation1.1_1
Convenient training of linear models2 rdepsrdkit2025.09.2
Collection of cheminformatics and machine-learning software2 rdepsvoro++0.4.6_2
Three-dimensional computations of the Voronoi tessellation2 rdepsxcfun2.1.1.1
Exchange-correlation functionals with arbitrary-order derivatives2 rdepsInsightToolkit5015.0.1_3
Insight Toolkit1 rdepsLinearElasticity1.0.0
Elas, a solver for linear elasticity1 rdepsR-cran-cmprsk2.2.12
Subdistribution Analysis of Competing Risks1 rdepsR-cran-etm1.1.2
Empirical Transition Matrix1 rdepsR-cran-fastICA1.2.7
FastICA Algorithms to Perform ICA and Projection Pursuit1 rdepsR-cran-ks1.15.0
Kernel Smoothing1 rdepsR-cran-snow0.4.4_1
Support for simple parallel computing in R1 rdepsarbor0.11.0_1
Multi-compartment neural network simulation library1 rdepsascent-visualizer0.9.5_1
Visualization and analysis runtime for multi-physics HPC simulations1 rdepsatompaw4.2.0.3_3
Tool for projector augmented wave functions for molecular simulations1 rdepsaxom0.10.1_3
Infrastructure for development of multi-physics applications and tools1 rdepsbodr10
Chemistry data like element and isotope properties, atomic radii, etc1 rdepscdf33.9.1_1
Device independent view of the CDF data model1 rdepscgribex2.0.0_1
Lightweight GRIBEX in C with portable Fortran interface1 rdepschemicalfun0.1.8_4
C++ library for working with chemical reactions and formulas1 rdepschimes-calculator1.0.2_1
Chebyshev Interaction Model for Efficient Simulation1 rdepsclhep2.4.7.2
Object-oriented toolkit for particle physics applications by CERN1 rdepscoordgenlibs3.0.2
Schrodinger-developed 2D coordinate generation1 rdepscp2k-data2025.2
Data for cp2k quantum chemistry package1 rdepscsvtk0.36.0_3
Cross-platform and ultrafast toolkit for CSV/TSV processing1 rdepsdftbplus24.1_5
DFTB+: Package for performing fast atomistic simulations1 rdepsdftd43.7.0.31
Atomic-charge dependent london dispersion correction computation1 rdepsdimod0.12.21
DWave: Shared API for QUBO/Ising samplers1 rdepsdirac-quantum-chemistry-software22.0_3
Program for atomic & molecular relativistic all-electron calculations1 rdepsgbtolib3.0.3_5
High-performance library for evaluation of molecular integrals1 rdepsgemmi0.7.3
Macromolecular crystallography library and utilities1 rdepsgetdp3.6.0_1
Rather general finite element solver using mixed finite elements1 rdepsgpaw-setups0.9.20000
Setups (data files) for py-gpaw, the DFT quantum chemistry software1 rdepsgromacs2025.4_1
Compute molecular dynamics1 rdepsharminv1.4.2_2
Solver of harmonic inversion1 rdepshdf5-1101.10.11
Hierarchical Data Format library (from NCSA) 1.10.x1 rdepshepmc33.3.0
Event record for High Energy Physics Monte Carlo generators/simulation1 rdepskalzium25.12.1
Periodic table of elements for KDE1 rdepslatte1.2.2_6
Quantum chemistry: Density functional tight binding molecular dynamics1 rdepslibcifpp7.0.8_3
Library to manipulate mmCIF and PDB files1 rdepslibcint6.1.3
General GTO integrals for quantum chemistry1 rdepslibecpint1.0.7
Library for the evaluation of integrals over effective core potentials1 rdepslibghemical3.0.0_21
Support libraries of science/ghemical port1 rdepslibint22.11.0_2
Evaluate the integrals in modern atomic and molecular theory1 rdepslibint2-psi40.1.2.7.2_6
Evaluate the integrals in modern atomic and molecular theory (psi4)1 rdepslibkml1.3.0_31
Reference implementation of OGC KML 2.21 rdepslibnegf1.1.3_4
Non Equilibrium Green's Functions library1 rdepsliboglappth1.0.0_5
Support libraries of science/ghemical port1 rdepslibvdwxc0.4.6.20190510
Van der Waals density functional (DFT) library1 rdepsmcxtrace1.2_1
Monte Carlo X-ray tracing package1 rdepsmmg5.8.0
Bidimensional and tridimensional remeshing1 rdepsmpb1.12.0
MIT Photonic-Bands1 rdepsmrchem1.1.4
MultiResolution Chemistry1 rdepsmrcpp1.5.0_1
MultiResolution Computation Program Package1 rdepsmstore0.3.0
Molecular structure store for testing1 rdepsmulticharge0.4.0
Electronegativity equilibration model for atomic partial charges1 rdepsnetcdf-cxx4.3.1_3
C++ library for machine-independent, array-oriented data access1 rdepsnumsa0.2.0
Solvent accessible surface area calculation1 rdepsnwchem-data7.3.1
Data for NWChem, the computational chemistry software1 rdepsopenems0.0.36_7
Electromagnetic field solver using the EC-FDTD method1 rdepsopenkim-models2021.08.11_2
Open Knowledgebase of Interatomic Models1 rdepsp5-Chemistry-3DBuilder0.10_1
Generate 3D coordinates from a connection table1 rdepsp5-Chemistry-File-MDLMol0.21_1
MDL molfile reader/write1 rdepsp5-Chemistry-File-Mopac0.15_1
MOPAC 6 input file reader/writer1 rdepsp5-Chemistry-File-SLN0.11_1
SLN linear notation parser/writer1 rdepsShowing 150 of 511 packages. Use the filter to narrow down.