Scripts, tools, documentation and supporting libraries and files for building pre-compiled LAMMPS packages
β22Feb 11, 2026Updated 2 weeks ago
Alternatives and similar repositories for lammps-packages
Users that are interested in lammps-packages are comparing it to the libraries listed below
Sorting:
- Shaded π quantile plotsβ12Apr 14, 2022Updated 3 years ago
- β19Jun 19, 2019Updated 6 years ago
- Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.β16Jan 6, 2026Updated last month
- Common molecule fragments for visualization in Avogadroβ17Feb 6, 2026Updated 3 weeks ago
- MPI parallelization for PySCFβ34Nov 1, 2024Updated last year
- β19Oct 24, 2018Updated 7 years ago
- This is the older version of our Python Package Development Workshop - Please see our updated materials -β16May 21, 2020Updated 5 years ago
- Course materials for NANO 106 - Crystallography of Materialsβ36Feb 19, 2026Updated last week
- Benchmark calculations with Quantum Espressoβ15Sep 25, 2024Updated last year
- β21Jan 16, 2026Updated last month
- A package for density functional approximation using machine learning.β27Sep 18, 2020Updated 5 years ago
- PolyMetriX is a comprehensive Python library that powers the entire machine learning workflow for polymer informatics.β40Nov 17, 2025Updated 3 months ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculationβ23Nov 3, 2022Updated 3 years ago
- Open source graphical interface to various DFT/Quantum chemistry codesβ19Dec 8, 2022Updated 3 years ago
- Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2β21Apr 9, 2021Updated 4 years ago
- Machine Learning Tutorials & Fundamentalsβ21Jul 6, 2019Updated 6 years ago
- Automated tools for submitting molecules to QCFractalβ27Updated this week
- Enable Samsung DEX on inner screen for the Galaxy Fold series.β10Feb 2, 2026Updated last month
- Notes on Electronic Structure Theory (CHEM532)β25Feb 14, 2025Updated last year
- Implementation of Hamcrest for JSL.β12Feb 6, 2023Updated 3 years ago
- Official mirror of Quantum ESPRESSOβ48Jan 27, 2018Updated 8 years ago
- Fast computation of a gaussian and its derivative on a grid.β31Sep 26, 2025Updated 5 months ago
- β25Jul 17, 2021Updated 4 years ago
- Open Source Exascale Quantum Chemistry Softwareβ30Feb 3, 2026Updated 3 weeks ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.β34Oct 21, 2024Updated last year
- Get access to our MD data files.β31Nov 22, 2023Updated 2 years ago
- A gentle introduction to machine learning: data handling, linear regression, naive bayes, clusteringβ24Sep 6, 2019Updated 6 years ago
- Enable cheminformatics and quantum chemistryβ77Jan 11, 2024Updated 2 years ago
- MoleView: A Fast and lightweight plug-in for 3D molecular visualizationβ31Feb 6, 2025Updated last year
- Chemical Structure Handling for Pandas DataFramesβ34Feb 6, 2023Updated 3 years ago
- Useful tools written for Gaussian (an electronic structure program for computational chemistry)β31Apr 20, 2017Updated 8 years ago
- The repository contains Jupyter notebooks for hands-on tutorials organized within the Summer School: Machine Learning for Quantum Physicsβ¦β43Jun 11, 2025Updated 8 months ago
- Python library and utilities for generating and transferring data to Timex Data Link smartwatchesβ12Jul 18, 2023Updated 2 years ago
- Electronic lab notebook for organic chemistryβ16Updated this week
- Package to run atomic / molecular Monte Carlo simulationsβ21Updated this week
- Solution of Hartree-Fock equations within Pople's STO-3G basis setβ40Apr 7, 2019Updated 6 years ago
- A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.β69May 18, 2021Updated 4 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.β38Updated this week
- A class for conversion between zmatrices and cartesian coordinatesβ34May 5, 2020Updated 5 years ago