lanl / Architector
The architector python package - for 3D metal complex design. C22085
☆45Updated last week
Alternatives and similar repositories for Architector
Users that are interested in Architector are comparing it to the libraries listed below
Sorting:
- An ecosystem for digital reticular chemistry☆48Updated 8 months ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Shared repo for trajectory analysis and infrastructure development☆19Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- ☆46Updated 8 months ago
- ☆26Updated this week
- Python package to interact with high-dimensional representations of the chemical elements☆42Updated last week
- MLP training for molecular systems☆46Updated 2 weeks ago
- This is the repository corresponding to the TS-tools project.☆22Updated last month
- A framework for performing active learning for training machine-learned interatomic potentials.☆34Updated last month
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆80Updated 2 weeks ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 11 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆50Updated this week
- A software for automating materials science computations☆30Updated 3 weeks ago
- ⚛ download and manipulate atomistic datasets☆44Updated 4 months ago
- Mindless molecule generator in a Python package.☆24Updated last month
- MACE-OFF23 models☆31Updated 3 months ago
- Python program for modelling and simulating polymers.☆35Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated this week
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆28Updated 3 weeks ago
- tmQM dataset files☆53Updated last month
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- ☆22Updated 2 years ago
- python workflow toolkit☆39Updated 2 months ago
- ☆43Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- Training and evaluating machine learning models for atomistic systems.☆31Updated this week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 6 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆51Updated 2 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆87Updated this week