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MaterSim
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PyXtal_FF
Machine Learning Interatomic Potential Predictions
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SystemError in Numba: Uninstalling and Reinstalling as a Solution
#66
ensemble-learning
opened
4 months ago
0
TEST DATA FILES
#65
1997sankha
opened
7 months ago
0
add multithreads to train
#64
VScoldness
closed
6 months ago
0
Update neuralnetwork class
#63
VScoldness
closed
8 months ago
0
Add the option to allow the use of different atomic weight for SO3
#62
qzhu2017
opened
1 year ago
0
Help in making own database for training
#61
Gaurav-Arora-MatSci
opened
1 year ago
3
Parsing OUTCAR for making training data
#60
Gaurav-Arora-MatSci
opened
1 year ago
0
Bugfix
#59
hoba87
opened
1 year ago
0
error for ncpu > 1 in descriptor
#58
hoba87
opened
1 year ago
0
An example to call SNAP routine
#57
qzhu2017
opened
1 year ago
10
Question: How to access the computed descriptor
#56
HTranUIUC
opened
2 years ago
0
Error on 'Quick Start' file
#55
HTranUIUC
closed
1 year ago
2
SO3 spectrum
#54
Dong-Shiyu
closed
2 years ago
4
Train model on custom data?
#53
PythonFZ
closed
1 year ago
5
Update CI
#52
PythonFZ
closed
2 years ago
1
Add Lammps_run to the calculator
#51
qzhu2017
opened
2 years ago
1
v0.2.0
#50
qzhu2017
closed
1 year ago
0
On the error in examples
#49
okunoyukihiro2
opened
2 years ago
9
couldn't include stress in the training
#48
weilaigit
closed
3 years ago
11
Enable the dimer calculation for ACSF and EAMD
#47
qzhu2017
closed
3 years ago
1
ZBL at outer return incorrect energy
#46
yanxon
closed
3 years ago
1
ZBL PyXtal_FF and ZBL LAMMPS are inconsistent with small difference between inner and outer cutoff.
#45
yanxon
closed
3 years ago
12
Total energy and atomic energies are inconsistent
#44
yanxon
closed
3 years ago
2
PyXtal_FF stress predict the negative value of DFT stress
#43
yanxon
closed
3 years ago
3
v0.1.7
#42
qzhu2017
closed
3 years ago
30
output the atomic energy from ase calculator
#41
qzhu2017
closed
3 years ago
4
add zbl prior to the training
#40
qzhu2017
closed
3 years ago
4
Add the cutoff function to SO3
#39
qzhu2017
closed
3 years ago
27
Rewrite the spherical harmonics in recursive relation
#38
qzhu2017
closed
3 years ago
15
Atomic ordering in lammps-NN
#37
qzhu2017
closed
3 years ago
10
Wigner Coeffs
#36
qzhu2017
closed
3 years ago
4
v0.1.4 release
#35
qzhu2017
closed
3 years ago
0
Debug the SNAP option
#34
qzhu2017
closed
3 years ago
3
C version of SO3 and LAMMPS interface (v0.1.8)
#33
qzhu2017
closed
2 years ago
28
Update the optimization script
#32
qzhu2017
closed
3 years ago
0
SNAP/LAMMPS interface (v0.1.5)
#31
qzhu2017
closed
3 years ago
6
SO4 issue
#30
yanxon
closed
3 years ago
4
add save_dict and load_from_dict methods for all descriptor classes
#29
qzhu2017
closed
3 years ago
0
.traj format doesn't work
#28
yanxon
closed
3 years ago
4
Cutoff functions
#27
qzhu2017
closed
3 years ago
1
Add str() for all descriptor classes
#26
qzhu2017
closed
3 years ago
0
Add RDF to the descriptor for the purpose of quick test
#25
qzhu2017
opened
3 years ago
0
To enable small sample training for GPR
#24
qzhu2017
closed
3 years ago
0
SOAP to compute the descriptor for one atom only
#23
qzhu2017
closed
4 years ago
6
GPU version based on the big array
#22
qzhu2017
closed
3 years ago
8
To check the MD function in the ASE calculator
#21
qzhu2017
closed
4 years ago
1
May not pick the correct failed structure
#20
qzhu2017
closed
3 years ago
0
Limitations: large memory and disk spaces are needed for large structures
#19
qzhu2017
closed
4 years ago
29
Automated parameter set for BP and EAMD
#18
qzhu2017
closed
2 years ago
2
Atom weighted symmetry function
#17
qzhu2017
closed
4 years ago
1
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