PySCF on IPU
☆44Mar 12, 2024Updated 2 years ago
Alternatives and similar repositories for pyscf-ipu
Users that are interested in pyscf-ipu are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Generic floating-point types in Python☆20Apr 18, 2026Updated 3 months ago
- MESS: Modern Electronic Structure Simulations☆21Sep 24, 2024Updated last year
- Pseudopotential converter from upf to psp8☆11Jan 25, 2023Updated 3 years ago
- plane wave basis set density functional thoery code☆19Mar 29, 2026Updated 4 months ago
- PySCF with auto-differentiation☆106Updated 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.
- Bokeh extensions to plot molecules easily☆11Jul 14, 2025Updated last year
- Reusable DFT Grids for the Masses☆19Jun 11, 2026Updated last month
- Plane Wave Density Functional Theory Code for the GPU☆12Jan 23, 2015Updated 11 years ago
- Tools for performing vibrational analysis on molecular systems.☆19Sep 15, 2023Updated 2 years ago
- ☆21Sep 13, 2024Updated last year
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆46Jun 17, 2022Updated 4 years ago
- Distributed system for scaling quantum chemistry computations☆20Jul 15, 2026Updated last week
- JAX Scalify: end-to-end scaled arithmetics☆18Oct 30, 2024Updated last year
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A top-level, user-focused, conglomerate repo for the NWChemEx project.☆16Jul 15, 2026Updated last week
- A python implementation of spherical Bessel transform (SBT) based on algorithm proposed by J. Talman.☆15Dec 18, 2023Updated 2 years ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆71Aug 21, 2024Updated last year
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆17Jul 9, 2026Updated 2 weeks ago
- Particle-mesh based calculations of long-range interactions in JAX☆30Updated this week
- Pythonic electronic structure theory.☆23Updated this week
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated last year
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- C++ and Python library for Polarizable Embedding☆23Apr 27, 2026Updated 3 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆23Nov 27, 2020Updated 5 years ago
- ☆12Dec 13, 2023Updated 2 years ago
- SPMS table of pseudopotentials☆22Jan 22, 2023Updated 3 years ago
- Browser extension to render LaTeX formula in Slack web interface using KaTeX rendering engine.☆14Aug 31, 2022Updated 3 years ago
- Implementation of the Reference Interaction-Site Model (RISM) equation☆26Mar 26, 2025Updated last year
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆123Mar 13, 2022Updated 4 years ago
- Quantitative NMR analysis through least-squares fit of spectroscopy data☆12Jan 29, 2020Updated 6 years ago
- Repository of Quantum Datasets Publicly Available☆65Jun 19, 2025Updated last year
- A library to perform targeted free energy perturbation with normalizing flows.☆11Jul 21, 2026Updated last week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Graphium: Scaling molecular GNNs to infinity.☆245May 6, 2025Updated last year
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆55Jul 22, 2026Updated last week
- ☆13Jul 2, 2021Updated 5 years ago
- ☆13Nov 2, 2024Updated last year
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆41Dec 17, 2024Updated last year
- COSMOSS is a Coupled OScillator MOdel Spectrum Simulator☆10Jun 20, 2021Updated 5 years ago
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆216Updated this week