Some ongoing projects in Zhu's group
☆27Mar 31, 2024Updated 2 years ago
Alternatives and similar repositories for CMS
Users that are interested in CMS are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Demystify the undocumented Quantum ESPRESSO input/output☆12Jan 28, 2024Updated 2 years ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Sep 29, 2026Updated last week
- Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)☆15Oct 6, 2019Updated 7 years ago
- High-Throughput Computational Physics Framework☆13Oct 25, 2017Updated 8 years ago
- Band alignment plotting tool☆27Mar 28, 2025Updated last year
- 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.
- A fortran package and library for continuum embedding calculations in materials and molecules☆22Jul 6, 2026Updated 3 months ago
- Heavyweight plotting tools for ab initio calculations☆260Sep 3, 2026Updated last month
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆13Jul 24, 2023Updated 3 years ago
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Oct 1, 2026Updated last week
- quick analysis of vasp calculation☆38Jun 7, 2024Updated 2 years ago
- A Benchmarking Framework for Crystal GNNs☆22Jan 3, 2024Updated 2 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- Veidt is a deep learning library for materials science.☆18May 5, 2020Updated 6 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆54Aug 12, 2026Updated last month
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- A code to generate atomic structure with symmetry☆393Updated this week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆159Jun 27, 2024Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆46Feb 24, 2025Updated last year
- A Virtual Machine for computational materials science☆107Jul 23, 2026Updated 2 months ago
- Structure Prototype Analysis Package can analyze symmetry and compare similarity of a large number of atomic structures.☆25Sep 9, 2022Updated 4 years ago
- 机器学习预测表面物种性质 Predict property on surface using machine learning with SOAP encode☆17Dec 27, 2018Updated 7 years ago
- Builds 2D heterostructures via coincidence lattice theory.☆16Nov 21, 2023Updated 2 years ago
- A graph database tool for experimental data in materials science and chemistry.☆20Jan 7, 2025Updated last year
- Script to generate distorted perovskite structures☆13Feb 10, 2024Updated 2 years ago
- 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.
- ☆12Mar 16, 2021Updated 5 years ago
- ☆78Jun 17, 2026Updated 3 months ago
- ☆40Oct 8, 2019Updated 7 years ago
- Dealing with slabs for first principles calculations of surfaces☆71Sep 17, 2023Updated 3 years ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆38Updated this week
- Primer of crystal symmetry and space group☆17Jan 7, 2026Updated 9 months ago
- A Python suite for manipulating VASP input and output☆54Mar 28, 2026Updated 6 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆126Aug 25, 2026Updated last month
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆11Oct 4, 2024Updated 2 years ago
- 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.
- A code for generating irreducible site-occupancy configurations☆55Dec 19, 2023Updated 2 years ago
- Statistical Mechanics on Lattices☆100Updated this week
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 7 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- DFT post processing tools☆26Jul 24, 2024Updated 2 years ago
- Tools required to calculate the SLME of materials☆13Aug 28, 2024Updated 2 years ago
- Python bindings for TNG file format☆13Oct 14, 2025Updated 11 months ago