Tutorials for DeepModeling projects.
☆16Apr 3, 2025Updated 10 months ago
Alternatives and similar repositories for tutorials
Users that are interested in tutorials are comparing it to the libraries listed below
Sorting:
- This program calculates the main correlation functions of a material: Radial Distribution Function (J(r)), Pair Distribution Function (g(…☆21Updated this week
- 2nd generation of the Deep Potential GENerator☆40Feb 20, 2026Updated last week
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- 高通量建立vasp模型和批量分析模型性质(High throughput VASP model and batch analysis model properties)☆13Aug 23, 2021Updated 4 years ago
- ☆12Feb 15, 2026Updated last week
- ☆11Aug 11, 2016Updated 9 years ago
- DeepModeling community content☆91Dec 25, 2025Updated 2 months ago
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆15Jul 3, 2025Updated 7 months ago
- 📈 Uptime monitor and status page for Suliman Sharif, powered by @upptime☆17Updated this week
- eXtended Equivairant Graph Neural Network☆14Jul 23, 2025Updated 7 months ago
- MACE-OFF23 models☆60Jan 29, 2025Updated last year
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆41Updated this week
- ☆23May 19, 2022Updated 3 years ago
- POST code for second order elastic constant☆45Apr 14, 2020Updated 5 years ago
- Veidt is a deep learning library for materials science.☆18May 5, 2020Updated 5 years ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆22Sep 3, 2024Updated last year
- Crystal Edge Graph Attention Neural Network☆23Jun 17, 2024Updated last year
- Python tools to handle CP2K output files☆47Updated this week
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆187Jan 15, 2026Updated last month
- ☆23Apr 16, 2020Updated 5 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Jul 21, 2022Updated 3 years ago
- sTDA-xTB Hamiltonian for ground state☆23May 19, 2022Updated 3 years ago
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆380Updated this week
- Extended XYZ specification and parsers☆23Nov 1, 2025Updated 3 months ago
- ☆28Aug 14, 2022Updated 3 years ago
- Reproduce partial features of DeePMD-kit using PyTorch.☆19Dec 14, 2021Updated 4 years ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Feb 24, 2022Updated 4 years ago
- ☆52Jul 13, 2022Updated 3 years ago
- A open source program for materials simulation data process, which is mainly based on Pymatgen code☆23Oct 9, 2019Updated 6 years ago
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆25Nov 21, 2022Updated 3 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Apr 18, 2019Updated 6 years ago
- Python Cp2k interface☆100Jun 7, 2022Updated 3 years ago
- ☆31Apr 16, 2018Updated 7 years ago
- optking: A molecular geometry optimization program☆26Aug 22, 2025Updated 6 months ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆68Aug 12, 2025Updated 6 months ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆117Apr 28, 2025Updated 9 months ago
- Accelerated sampling framework with autoencoder-based method☆23Sep 7, 2019Updated 6 years ago
- A machine learning environment for atomic-scale modeling in surface science and catalysis.☆117Jun 28, 2024Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 3 years ago