lanl / ArchitectorLinks
The architector python package - for 3D metal complex design. C22085
☆71Updated 3 months ago
Alternatives and similar repositories for Architector
Users that are interested in Architector are comparing it to the libraries listed below
Sorting:
- MLP training for molecular systems☆54Updated 2 weeks ago
- tmQM dataset files☆58Updated 8 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated this week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- train and use graph-based ML models of potential energy surfaces☆114Updated this week
- A fully featured ASE calculator for xTB☆21Updated last year
- ☆64Updated 3 weeks ago
- ☆54Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆109Updated this week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆65Updated this week
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated last week
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- ☆50Updated 3 years ago
- MACE-OFF23 models☆53Updated 10 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆64Updated last month
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆55Updated 3 months ago
- ORCA Python Interface☆103Updated this week
- Quick Reaction Coordinate using Python☆39Updated last year
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆79Updated 2 weeks ago
- open data sets for machine learning pertaining to porous materials☆27Updated 2 years ago
- This is the repository corresponding to the TS-tools project.☆25Updated 3 months ago
- ⚛ download and manipulate atomistic datasets☆48Updated last week
- Chemical intuition for surface science in a package.☆44Updated this week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆115Updated 3 months ago
- An ecosystem for digital reticular chemistry☆52Updated last year
- Object-oriented refactoring of the YARP package☆23Updated 3 weeks ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆45Updated 3 weeks ago
- code for single-ended and double-ended molecular GSM☆63Updated last month
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Thermal and photochemical reaction path optimization and discovery☆71Updated last year