HybriD3-database / MatD3Links
Curatable database for experimental and theoretical data on solid materials.
☆13Updated 4 months ago
Alternatives and similar repositories for MatD3
Users that are interested in MatD3 are comparing it to the libraries listed below
Sorting:
- A Basic Symmetry Module (Python)☆17Updated 2 months ago
- Electronegativity equilibration model for atomic partial charges☆18Updated last month
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆17Updated last year
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆17Updated 2 years ago
- Algorithms for fast alignment of structures in finite and periodic systems.☆12Updated 2 years ago
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated 4 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆15Updated this week
- A package for density functional approximation using machine learning.☆26Updated 4 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated 2 weeks ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- Library version of S. Grimmes DFTD3 code.☆11Updated 3 years ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆15Updated 2 weeks ago
- Embedding module for VASP and tools for its use.☆9Updated 4 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆20Updated 3 weeks ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆13Updated 7 months ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Updated 7 months ago
- Training and evaluating machine learning models for atomistic systems.☆33Updated this week
- ☆17Updated 3 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 10 months ago
- Tracking citations of atomistic simulation engines☆21Updated last month
- ☆21Updated 5 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 8 months ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆21Updated 4 years ago
- ☆20Updated last week
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16Updated last year
- A collection of files related to machine learning force fields☆21Updated last year
- Tight Binding Machine Learning Toolkit☆38Updated this week
- Generate isosurface from density data☆13Updated last month
- AutoTST: A framework to perform automated transition state theory calculations☆39Updated 10 months ago