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Knowledge Hub

Chemistry Resources

Where to learn chemistry, look up compounds, run simulations and follow the research — including machine learning and quantum computing for chemistry.

69 topics•7 categories•Updated October 2026

Courses & Free Textbooks

8 entries

Learn chemistry from general to organic and physical.

01LibreTexts ChemistryOpen-access chemistry textbooks and course materials. 02OpenStax Chemistry 2eFree peer-reviewed general chemistry textbook. 03MIT OpenCourseWare 5.111 Principles of Chemical ScienceUniversity introductory course with lectures and problem sets. 04Khan Academy ChemistryLessons and exercises from atoms to thermodynamics. 05Master Organic ChemistryGuides and tutorials on organic chemistry. 06ChemguideExplanations for pre-university and early university chemistry. 07ChemCollectiveVirtual labs and online activities for chemistry. 08PhET Chemistry SimulationsFree interactive simulations from the University of Colorado Boulder.

Reference & Chemical Databases

13 entries

Look up compounds, structures and properties.

09NIST Chemistry WebBookThermochemical, spectral and other data for chemical species. 10PubChemNIH open database of chemical molecules and their activities. 11ChEMBLDatabase of bioactive molecules with drug-like properties. 12ChemSpiderRoyal Society of Chemistry structure database. 13DrugBankDatabase of drug and drug target information. 14RCSB Protein Data Bank3D structures of proteins and nucleic acids. 15Cambridge Structural DatabaseRepository of small-molecule crystal structures. 16Crystallography Open DatabaseOpen-access collection of crystal structures. 17Materials ProjectComputed properties of materials. 18IUPACInternational Union of Pure and Applied Chemistry, the authority on nomenclature. 19IUPAC Gold BookCompendium of chemical terminology. 20RSC Periodic TableInteractive periodic table from the Royal Society of Chemistry. 21CASChemical Abstracts Service, the registry behind CAS numbers.

Computational Chemistry & Cheminformatics Software

16 entries

Model molecules, simulate systems and handle chemical data.

22RDKitOpen-source cheminformatics toolkit with Python bindings. 23Open BabelOpen-source toolbox for converting chemical file formats. 24PySCFPython library for quantum chemistry calculations. 25Psi4Open-source quantum chemistry package. 26ORCAQuantum chemistry program, free for academic use. 27CP2KSoftware for atomistic simulations of solids, liquids and molecules. 28Quantum ESPRESSOOpen-source suite for electronic-structure calculations of materials. 29GROMACSMolecular dynamics package. 30OpenMMToolkit for molecular simulation with GPU support. 31LAMMPSMolecular dynamics simulator for materials modelling. 32ASE: Atomic Simulation EnvironmentPython tools for setting up and analysing atomistic simulations. 33AvogadroMolecular editor and visualizer. 34PyMOLMolecular visualization system. 35UCSF ChimeraXMolecular visualization and analysis program. 36GaussianCommercial electronic-structure software. 37SchrodingerCommercial computational chemistry and drug-discovery software.

Machine Learning for Chemistry & Materials

9 entries

Models and datasets for molecules, reactions and materials.

38DeepChemOpen-source toolkit for deep learning in drug discovery, materials and biology. 39ChempropMessage-passing neural networks for molecular property prediction. 40MoleculeNet: A Benchmark for Molecular Machine LearningPaper introducing a benchmark collection of molecular datasets. 41PyTorch GeometricLibrary for graph neural networks, widely used on molecular graphs. 42Therapeutics Data CommonsDatasets and benchmarks for machine learning in drug discovery. 43Open Reaction DatabaseOpen data format and repository for chemical reaction data. 44Open Catalyst ProjectDatasets and models for catalyst discovery. 45FAIR Chemistry (Meta)Meta's machine learning models and datasets for chemistry and materials. 46AlphaFold Protein Structure DatabasePredicted protein structures from DeepMind and EMBL-EBI.

Quantum Computing for Chemistry

3 entries

Simulating molecules on quantum computers.

47Variational quantum eigensolver (Wikipedia)Hybrid algorithm for estimating ground-state energies. 48Qiskit NatureQiskit tools for quantum natural-science problems. 49PennyLane Quantum Chemistry TutorialTutorial on building molecular Hamiltonians for quantum algorithms.

Societies, Journals & News

9 entries

Where chemistry is published and discussed.

50American Chemical SocietyUS scientific society for chemistry. 51Royal Society of ChemistryUK learned society for chemistry. 52Journal of the American Chemical SocietyACS flagship journal. 53Chemical ReviewsACS journal of review articles. 54Journal of Chemical Information and ModelingACS journal on cheminformatics and modelling. 55Nature ChemistryNature Portfolio research journal. 56ChemRxivPreprint server for chemistry. 57Chemistry WorldRoyal Society of Chemistry news magazine. 58Chemical & Engineering NewsACS news magazine.

Related Pages

11 entries

Neighbouring pages on this site.

59PhysicsPhysics resources. 60BioinformaticsBioinformatics tools and resources. 61Biological DatabasesGenBank, UniProt, PDB and other biological databases. 62Quantum ComputingQuantum computing hub. 63Quantum Computing PlatformsQuantum computing platforms. 64Quantum Machine LearningQuantum machine learning resources. 65GNN FrameworksFrameworks for graph neural networks. 66StatisticsStatistics resources. 67Linear Algebra for AILinear algebra for AI. 68HealthcareHealthcare hub. 69Machine LearningMachine learning hub.

Frequently Asked Questions

Where can I find data on a chemical compound?

PubChem and ChemSpider give structures and identifiers, the NIST Chemistry WebBook gives thermochemical and spectral data, ChEMBL and DrugBank cover bioactive molecules and drugs, and the Cambridge Structural Database and Crystallography Open Database hold crystal structures.

Which software should I start with for computational chemistry?

RDKit is the usual starting point for cheminformatics in Python. PySCF and Psi4 handle quantum chemistry, GROMACS and OpenMM molecular dynamics, and Avogadro or PyMOL help with visualization.

How is machine learning used in chemistry?

It predicts molecular properties, screens candidate drugs and materials, proposes reactions and speeds up simulations. Graph neural networks are popular because molecules are naturally graphs. DeepChem, Chemprop and PyTorch Geometric are common tools.

Can quantum computers simulate molecules?

Quantum computers are expected to help simulate molecular electronic structure. Today algorithms such as the variational quantum eigensolver run on small systems on noisy hardware, and tools like Qiskit Nature and PennyLane help prepare the problems.

Is this page laboratory safety guidance?

No. It lists learning, data and software resources. Follow your institution's safety rules and the safety data sheets for any chemicals you handle.

How current is this page?

Links and project status were checked in October 2026. Publisher and database sites that block automated checks are kept and may need a manual click. This page lists resources and is not laboratory safety guidance; follow your institution's safety rules. Descriptions of commercial software summarize each vendor's own claims.