☆14Nov 3, 2026Updated this week
Alternatives and similar repositories for DFTpy
Users that are interested in DFTpy 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-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.☆22Nov 9, 2023Updated 2 years ago
- Jorge's toxic hobby: a fragmented quanutm chemistry framework/program☆18Updated this week
- Official implement of SPHNet and WANet☆20Dec 16, 2025Updated 10 months ago
- Scaling Density Functional Theory with Gaussian Splatting☆16Oct 17, 2026Updated 2 weeks ago
- Molara is a Python package for the visualization of chemical structures such as molecules or crystals. It provides a graphical user inte…☆18Updated 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.
- Tutorial and examples for various types of simulations with i-PI and MLIPs☆15Jul 24, 2025Updated last year
- Mapping properties to molecules in QM7-X☆15Aug 14, 2024Updated 2 years ago
- QM40 is a QMx type of dataset which includes 150K molecules optimized from B3LYP/6-31G(2df,p) level of theory in the Gaussian16 with QM p…☆24Mar 25, 2025Updated last year
- HYDrodynamics and RADiation Code for computing solutions to field-aligned hydrodynamic equations in coronal loops☆24Oct 20, 2026Updated 2 weeks ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆43Aug 19, 2026Updated 2 months ago
- General Reference Configuration Interaction package☆18Oct 21, 2026Updated 2 weeks ago
- VeloxChem is a Python-based open source quantum chemistry software developed for computing molecular properties and a variety of spectros…☆67Updated this week
- Reusable DFT Grids for the Masses☆21Oct 12, 2026Updated 3 weeks ago
- ☆12Oct 17, 2021Updated 5 years ago
- 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.
- STRUCTURES25 - Machine-learning OF-DFT implementation using equivariant graph neural networks (JACS 2025).☆25Feb 2, 2026Updated 9 months ago
- ☆22Oct 13, 2026Updated 3 weeks ago
- Support data and code for paper "UV-Visible Absorption Spectra of Solvated Molecules by Quantum Chemical Machine Learning"☆13Sep 5, 2023Updated 3 years ago
- JAX based ptychography reconstructions through differentiable programming.☆10Aug 12, 2026Updated 2 months ago
- ☆19Jul 15, 2026Updated 3 months ago
- A curated list of awesome harness engineering frameworks, libraries, tools and resources. 🛠️ 80+ repos covering agent harnesses, evaluat…☆18Updated this week
- Demonstration notebooks for PlasmaPy☆14Aug 3, 2026Updated 3 months ago
- 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 last month
- Python-based localized-orbital Density Functional Theory code for educational purposes.☆22Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Quick Uncertainty and Entropy via STructural Similarity☆68Apr 1, 2026Updated 7 months ago
- Final project for MIT 6.864, along with Nico Rakover and Ambika Krishnamachar☆13Jul 24, 2019Updated 7 years ago
- Quantum machine learning (QML) molecular representations and core functions☆28Feb 21, 2026Updated 8 months ago
- Nanoreactor analysis codes (not yet released)☆13Apr 24, 2023Updated 3 years ago
- Kohn-Sham Python-based inversion Evaluation Software☆17Dec 22, 2021Updated 4 years ago
- Universal PET models in JAX☆12Oct 29, 2026Updated last week
- Molecular and crystal electromagnetic properties☆29May 5, 2025Updated last year
- A collection of Python scripts for computing physical properties and analyzing trajectories from molecular dynamics simulations.☆21Oct 12, 2025Updated last year
- Distributed computing workflow for generation and analysis of large scale molecular datasets obtained running multi-source multi-fidelity…☆11Mar 12, 2025Updated last year
- 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.
- DFTB+ recipes☆11May 27, 2026Updated 5 months ago
- Python program for analyzing the output files of phonopy.☆15Sep 14, 2021Updated 5 years ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 4 years ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆30Aug 19, 2026Updated 2 months ago
- A collection of matrix-free iterative eigensolvers☆13Sep 19, 2026Updated last month
- Fast computation of a gaussian and its derivative on a grid.☆32May 20, 2026Updated 5 months ago
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆30Feb 24, 2025Updated last year