Set of scripts to automate the calculation of crystal lattice energies.
☆14Oct 17, 2024Updated last year
Alternatives and similar repositories for CrystaLattE
Users that are interested in CrystaLattE are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python module for VPT2 calculations using Psi4 and QCEngine.☆20May 16, 2026Updated 4 months ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Jun 30, 2020Updated 6 years ago
- ☆16Sep 19, 2024Updated 2 years ago
- I can't believe it's NonAbelian!☆33Sep 10, 2026Updated last month
- Reusable DFT Grids for the Masses☆19Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Many-body dispersion library☆66Sep 21, 2026Updated 3 weeks ago
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated last year
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆54Sep 23, 2026Updated 3 weeks ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆58Feb 24, 2022Updated 4 years ago
- GPU-accelerated coupled cluster with density fitting☆19Jun 26, 2018Updated 8 years ago
- Geometrical Counter-Poise Correction☆14Aug 17, 2026Updated last month
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆38Jun 18, 2025Updated last year
- Files used in TMP Chem videos on physical chemistry☆30May 30, 2014Updated 12 years ago
- Fast computation of a gaussian and its derivative on a grid.☆32May 20, 2026Updated 4 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆12Jun 11, 2026Updated 4 months ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated 2 years ago
- A distributed compute and database platform for quantum chemistry.☆168Updated this week
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Jul 16, 2026Updated 2 months ago
- SAPT energy calculator built using MDAnalysis and Psi4☆16May 26, 2025Updated last year
- An API for the Polarizable Continuum Model☆38May 31, 2023Updated 3 years ago
- Repository for notes and exercises for ChBE 4745/6745 - Data Analytics for Chemical Engineers.☆42Sep 29, 2026Updated 2 weeks ago
- multi-logic proof generator☆12Apr 13, 2026Updated 6 months ago
- QMCPACK Users Workshop 2019☆14May 24, 2019Updated 7 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- The core of the SEAMM environment and graphical interface.☆17Oct 5, 2026Updated last week
- high-performance accurate quantum many-body and quantum chemistry calculations☆29Sep 29, 2026Updated 2 weeks ago
- Python Data and Scripting course for computational chemists☆89Jun 30, 2024Updated 2 years ago
- ☆25Jan 5, 2026Updated 9 months ago
- pent Extracts Numerical Text -- Mini-language driven parser for structured numerical data in text☆20Oct 28, 2019Updated 6 years ago
- ☆24Sep 9, 2026Updated last month
- A Python program that tries to prove a statement given a set of propositions in first order logic.☆10Jul 13, 2015Updated 11 years ago
- ☆13Jul 22, 2025Updated last year
- A repository for quantum chemistry basis sets☆202Oct 6, 2026Updated last week
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Jul 11, 2020Updated 6 years ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Sep 13, 2023Updated 3 years ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- Modular computation tool chain library☆23Updated this week
- Benchmark data for density-functional theory method development.☆22Sep 14, 2026Updated 3 weeks ago
- Code and other materials for the S2I2 Software Summer School☆12Mar 11, 2017Updated 9 years ago
- Provides compile-time contraction pattern analysis to determine optimal tensor operation to perform.☆72Sep 30, 2026Updated last week