molmd / mdproptools
A Python package for LAMMPS analysis tools
☆11Updated this week
Related projects ⓘ
Alternatives and complementary repositories for mdproptools
- A software for automating materials science computations☆30Updated 4 months ago
- A collection of files related to machine learning force fields☆19Updated last year
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated 8 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆27Updated 7 months ago
- predicting charges on MOF atoms via a message passing MOFs☆23Updated 4 years ago
- ☆20Updated 3 weeks ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆17Updated last week
- ☆15Updated 7 years ago
- Tools for machine learnt interatomic potentials☆18Updated this week
- A cookbook wtih recipes for atomic-scale modeling of materials and molecules☆16Updated this week
- Python interface for the zeo++ package☆9Updated 3 months ago
- Python toolkit for molecular dynamics analysis☆24Updated last week
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated last week
- Vote on whether you think predicted crystal structures could be synthesised☆15Updated 3 months ago
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆15Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated 2 months ago
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆55Updated 3 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated last week
- Software for evaluating pareto-optimal synthesis pathways☆22Updated 5 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆28Updated 11 months ago
- ☆13Updated 3 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆17Updated last year
- ☆40Updated 3 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆12Updated 7 months ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆25Updated 3 years ago
- ☆14Updated last year
- A Python package for adding uncertainties to neural network models of chemical systems.☆24Updated 2 years ago
- Quick tools for materials chemistry☆14Updated 5 months ago
- Official Repository of the Optados code☆21Updated this week
- Python package to simulate differential absorption spectra of crystals from first principles☆25Updated 9 months ago