The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.
☆53Jan 24, 2023Updated 3 years ago
Alternatives and similar repositories for CPMD
Users that are interested in CPMD are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆23Jun 19, 2026Updated last month
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated last month
- molecular mechanics optimisation☆18Aug 28, 2023Updated 2 years ago
- Packmol - Initial configurations for molecular dynamics simulations☆366May 27, 2026Updated 2 months ago
- Automated DFT Input File Generator using wxDragon☆15Sep 21, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Electronegativity equilibration model for atomic partial charges☆26Jul 29, 2026Updated last week
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated 4 months ago
- i-PI: a universal force engine☆316Updated this week
- DFTB+ general package for performing fast atomistic simulations☆432Aug 3, 2026Updated last week
- Library first implementation of the D3 dispersion correction☆87Updated this week
- Opensource software to model heterogeneous catalytic reactions. Based on Cantera☆19Jan 18, 2024Updated 2 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆23Jul 12, 2026Updated 3 weeks ago
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14May 2, 2026Updated 3 months ago
- A code to generate atomic structure with symmetry☆381Updated this week
- 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.
- An example to implement PBC SCF☆14Jul 10, 2018Updated 8 years ago
- Distributed system for scaling quantum chemistry computations☆20Jul 15, 2026Updated 3 weeks ago
- Point symmetry analysis tool for theoretical chemistry objects☆22Updated this week
- DyNoPy☆11Sep 5, 2024Updated last year
- Physics Informed Neural Networks (PINNs) code to solve the 3D Poisson-Boltzmann equation.☆17Mar 31, 2025Updated last year
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆29Aug 3, 2026Updated last week
- ASE calculator wrapper for g-xTB☆28Jul 4, 2025Updated last year
- RPMD and rate constant calculations on black-box and machine-learning potential energy surfaces☆16Jun 19, 2026Updated last month
- Development version of plumed 2☆509Jul 31, 2026Updated last week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆20Nov 10, 2021Updated 4 years ago
- Geometry optimization code that includes the TRIC coordinate system☆224Jul 19, 2026Updated 3 weeks ago
- Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.☆35Aug 3, 2026Updated last week
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆26Nov 7, 2025Updated 9 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆33Apr 8, 2024Updated 2 years ago
- mirrored from https://gitlab.com/ccp5/dl-poly/☆13Updated this week
- Domain specific library for electronic structure calculations☆170Updated this week
- Quantum chemistry and solid state physics software package☆1,181Updated this week
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆15Jan 12, 2021Updated 5 years ago
- 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.
- A Framework for Database Accelerated Quantum Chemistry☆11Jul 30, 2024Updated 2 years ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- Tight Binding Machine Learning Toolkit☆47Dec 2, 2025Updated 8 months ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 6 years ago
- ☆38Mar 8, 2024Updated 2 years ago
- ☆20Nov 20, 2025Updated 8 months ago
- Massively parallel hybrid particle-field molecular dynamics in Python.☆30Sep 6, 2024Updated last year