DFT-D3 interface
☆12Apr 3, 2023Updated 3 years ago
Alternatives and similar repositories for dftd3
Users that are interested in dftd3 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- DMRG and DMRGSCF☆14Mar 8, 2024Updated 2 years ago
- ☆11Nov 10, 2020Updated 5 years ago
- Embedding module for VASP and tools for its use.☆11Jul 1, 2026Updated last month
- LibRPA is a library offering access to physical properties computed using many-body perturbation theory.☆20Aug 2, 2026Updated 3 weeks ago
- Library first implementation of the D3 dispersion correction☆87Aug 20, 2026Updated last week
- 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.
- Data efficient active learning for machine learning potentials☆19Jul 31, 2026Updated 3 weeks ago
- solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.☆42Aug 5, 2026Updated 3 weeks ago
- Topological Analysis for Molecular Systems☆17Feb 7, 2019Updated 7 years ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated 2 years ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 3 months ago
- Density matrix embedding theory for periodic systems☆20Dec 3, 2021Updated 4 years ago
- Electro-Chemical Optimizer☆12Apr 3, 2025Updated last year
- PyDEF 2.0 is a scientific program. It is a post-treatment software for ab-initio calculations performed with the Vienna Ab-Initio Simulat…☆17May 9, 2019Updated 7 years ago
- An interface for ELK-Wannier90 calculations☆16Oct 13, 2020Updated 5 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆26Nov 7, 2025Updated 9 months ago
- 北京大学物理化学实验报告写作的参考模板。☆10Jan 10, 2021Updated 5 years ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆93May 11, 2026Updated 3 months ago
- SPMS table of pseudopotentials☆23Jan 22, 2023Updated 3 years ago
- ☆11Mar 13, 2021Updated 5 years ago
- Electronic structure code using G0W0 and GW0 calculations for realistic materials☆11Aug 24, 2020Updated 6 years ago
- 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 10 months ago
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆15Feb 18, 2022Updated 4 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- A Fortran90 program for unfolding phonon dispersions☆13Jun 12, 2020Updated 6 years ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆69Aug 12, 2025Updated last year
- Spin-projected Unrestricted Hartree-Fock program☆10Jul 1, 2026Updated last month
- Hybrid CS for ultrafast global optimization in materials science and other diverse fields. And, Hybrid CS SCRAPs is a Multinary Solid-S…☆12Sep 29, 2023Updated 2 years ago
- TD-DMRG and VHCI package☆11Jul 24, 2025Updated last year
- Python tools to handle CP2K output files☆53Updated this week
- Point symmetry analysis tool for theoretical chemistry objects☆22Aug 4, 2026Updated 3 weeks ago
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆10Mar 22, 2024Updated 2 years ago
- A general parser for VASP☆16Updated 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.
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Jul 16, 2026Updated last month
- Julia package for the quantum cluster theories in condensed matter physics, including cluster perturbation theory (CPT), variational clus…☆13Jun 24, 2026Updated 2 months ago
- Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.☆14Jun 22, 2026Updated 2 months ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆11Dec 22, 2021Updated 4 years ago
- ZMPO-DMRG: A Parallel Fock-Space ab DMRG code based on MPO for Quantum Chemistry Hamiltonian☆14Oct 7, 2019Updated 6 years ago
- from linearized augmented plane waves to maximally localized Wannier functions☆13Dec 23, 2016Updated 9 years ago