nigalanakis / Crystal_Math
Algorithms to analyze and predict molecular structures
☆17Updated 7 months ago
Alternatives and similar repositories for Crystal_Math:
Users that are interested in Crystal_Math are comparing it to the libraries listed below
- MACE-OFF23 models☆31Updated 2 months ago
- MLP training for molecular systems☆46Updated last week
- ☆25Updated 11 months ago
- tmQM dataset files☆52Updated 3 weeks ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆44Updated this week
- ☆43Updated 2 years ago
- Basic sanity checks for MOFs.☆26Updated last year
- A text-guided diffusion model for crystal structure generation☆37Updated 2 months ago
- ☆54Updated 2 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆77Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆86Updated this week
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated this week
- train and use graph-based ML models of potential energy surfaces☆83Updated this week
- LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support☆40Updated 5 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 10 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆47Updated last year
- Active Learning for Machine Learning Potentials☆54Updated 11 months ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 4 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- A system for rapid identification and analysis of metal-organic frameworks☆52Updated 4 months ago
- This is the repository corresponding to the TS-tools project.☆22Updated last week
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆16Updated 5 months ago
- Collection of tutorials to use the MACE machine learning force field.☆44Updated 7 months ago
- Python library for the construction of porous materials using topology and building blocks.☆65Updated 3 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆94Updated 6 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆56Updated last week
- ☆71Updated last week
- Gromacs Topology Files for common Ionic Liquids☆20Updated 5 months ago
- code for single-ended and double-ended molecular GSM☆56Updated 2 months ago
- Object-oriented refactoring of the YARP package☆12Updated this week