新生入学培训资料
☆18Oct 2, 2022Updated 3 years ago
Alternatives and similar repositories for new-comer-tutorial
Users that are interested in new-comer-tutorial are comparing it to the libraries listed below
Sorting:
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Apr 18, 2019Updated 6 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
- A open source program for materials simulation data process, which is mainly based on Pymatgen code☆23Oct 9, 2019Updated 6 years ago
- Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.☆13Nov 6, 2012Updated 13 years ago
- ☆129Feb 21, 2019Updated 7 years ago
- updated constant potential plugin for LAMMPS☆39Jan 29, 2023Updated 3 years ago
- Constant potential method in LAMMPS☆52Aug 10, 2023Updated 2 years ago
- ☆30Jan 4, 2026Updated 2 months ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Aug 6, 2021Updated 4 years ago
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆88Feb 11, 2026Updated last month
- some toolkits for VASP☆34Apr 30, 2021Updated 4 years ago
- A Julian abstract interface for atomistic calculators.☆17Feb 17, 2026Updated last month
- Tool to compute bond and angle force field parameters with the Seminario method☆14Apr 15, 2018Updated 7 years ago
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Feb 10, 2026Updated last month
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 5 months ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆41Updated this week
- A widget to visualize and edit atomic structures in Jupyter Notebook☆47Feb 20, 2026Updated last month
- Effective Mass Calculator for Semiconductors☆110Oct 12, 2020Updated 5 years ago
- k-Bags Convolutional Neural Network☆11Jun 8, 2025Updated 9 months ago
- ☆11Dec 20, 2023Updated 2 years ago
- SUEWS that speaks Python☆13Feb 18, 2023Updated 3 years ago
- Extending and Modifying LAMMPS Writing Your Own Source Code, published by Packt☆114Mar 2, 2026Updated 2 weeks ago
- Computational experiments using SMACT for materials design☆11Jul 3, 2020Updated 5 years ago
- A MAC (Marker-And-Cell) solver written in Taichi☆10Aug 30, 2022Updated 3 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- Topological analysis for Li local space, site, pathway in crystal structures☆14Jan 21, 2020Updated 6 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Jul 5, 2024Updated last year
- Useful scripts for VASP☆201Dec 28, 2021Updated 4 years ago
- Collection of Tools for Computational Materials Science☆12Nov 1, 2022Updated 3 years ago
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆23Feb 16, 2026Updated last month
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆41Mar 3, 2026Updated 2 weeks ago
- NN PES for reactions.☆11May 27, 2022Updated 3 years ago
- BoltzGnu Contains Gnuplot Scripts which allow to plot BoltzTraP Output Data☆17Apr 7, 2020Updated 5 years ago
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆24Mar 5, 2026Updated 2 weeks ago
- Interpretable learning for electrode-voltage prediction and design of multivalent metal-ion batteries☆11Jan 2, 2022Updated 4 years ago
- ☆17Jul 7, 2024Updated last year
- an automatic reaction network generator for reactive molecular dynamics simulation☆97Updated this week
- Repository for the SymPhas software for phase-field simulations☆28Feb 9, 2026Updated last month
- rNets: A standalone package to visualize reaction networks☆16Oct 18, 2024Updated last year