polymlp-00068 (Cr-2024-06-05)

Energy distribution

../../../../_images/distribution2372.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred197.png

Equation of state

../../../../_images/polymlp_eos197.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep197.png

Phonon density of states

../../../../_images/polymlp_phonon_dos197.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-4.05569

-4.05615

icsd-31829-[Graphite(3R)]

-4.05569

-4.0569

icsd-648333-[Pa]

-4.05569

-4.05607

icsd-109012-[Li(cI16)]

-4.05569

-4.05121

icsd-246446-[Bi(III)]

-4.05569

-4.05608

icsd-157920-[IrV]

-4.05569

-4.05607

icsd-236858-[O8]

-4.05569

-4.05618

icsd-97742-[Sb2Te3]

-4.05569

-4.05665

icsd-76156-[bcc-W]

-4.05569

-4.05608

icsd-656457-[Po(hR1)]

-4.05569

-4.05689

icsd-43216-[Sn(tI2)]

-4.05569

-4.05608

icsd-182760-[C(C2/m)]

-4.05569

-4.0564

icsd-31692-[Pu(mP16)]

-4.05569

-4.05663

icsd-52412-[Sc]

-4.05568

-4.05614

icsd-182587-[Nickeline-NiAs]

-4.05568

-4.05615

icsd-105489-[FeB]

-4.05567

-4.05123

icsd-644520-[N2(epsilon)]

-4.05567

-4.05688

icsd-108326-[Cr3Si]

-3.98912

-3.99096

icsd-76166-[U(beta)-CrFe]

-3.9337

-3.92823

icsd-280872-[Ta(tP30)]

-3.93369

-3.92823

icsd-76041-[U(beta)]

-3.93341

-3.92825

icsd-30606-[Se(beta)]

-3.90963

-3.92544

icsd-57192-[Cs(tP8)]

-3.86429

-3.86667

icsd-248474-[Pu(oF8)]

-3.85642

-3.8688

icsd-2091-[Se3S5]

-3.85491

-3.85809

icsd-189786-[Si(oS16)]

-3.84955

-3.86853

icsd-52501-[Te(mP4)]

-3.84917

-3.86779

icsd-43058-[Mn(alpha)-Mn(cI58)]

-3.83434

-3.83455

icsd-653797-[Pu(mS34)]

-3.83161

-3.84792

icsd-165725-[Co(tP28)]

-3.8162

-3.82303

icsd-639810-[In]

-3.80041

-3.79807

icsd-168172-[I(Immm)]

-3.80041

-3.79807

icsd-194468-[I2]

-3.8004

-3.79874

icsd-52916-[La]

-3.78599

-3.79435

icsd-642937-[Mn(cP20)]

-3.77779

-3.78767

icsd-653381-[U]

-3.77474

-3.74786

icsd-26482-[N2(cP8)]

-3.76443

-3.77553

icsd-27249-[CO]

-3.76442

-3.77552

icsd-56897-[SmNiSb]

-3.72484

-3.7248

icsd-187431-[CaHg2]

-3.72483

-3.72479

icsd-104296-[Hg(LT)]

-3.71431

-3.71431

icsd-108682-[Pr(hP6)]

-3.71431

-3.71432

icsd-15535-[O2(hR2)]

-3.71431

-3.7187

icsd-248500-[O2(mS4)]

-3.71409

-3.71865

icsd-616526-[As]

-3.67351

-3.66891

icsd-52914-[ccp-Cu]

-3.67026

-3.66062

icsd-161381-[K(HP)]

-3.6625

-3.66299

icsd-652633-[Sm]

-3.66097

-3.65982

icsd-37090-[S6]

-3.63435

-3.63625

icsd-165132-[B28]

-3.60648

-3.61537

icsd-609832-[P(black)]

-3.58555

-3.59171

icsd-245956-[Ge]

-3.54974

-3.57079

icsd-43251-[S8(Fddd)]

-3.53828

-3.54649

icsd-24892-[N2]

-3.48681

-3.48414

icsd-189460-[MnP]

-3.46024

-3.46586

icsd-173517-[Ge(HP)]

-3.43371

-3.45277

icsd-26463-[S12]

-3.41538

-3.42195

icsd-42679-[Sb(mP4)]

-3.36027

-3.36984

icsd-43539-[Ga(Cmcm)]

-3.35651

-3.35361

icsd-653719-[Bi]

-3.35341

-3.35714

icsd-56503-[GaSb]

-3.3509

-3.35101

icsd-236662-[Sn]

-3.35087

-3.35102

icsd-162242-[Ca(III)]

-3.34769

-3.35304

icsd-109035-[Ca.15Sn.85]

-3.34543

-3.34505

icsd-109018-[Cs(HP)]

-3.33408

-3.3447

icsd-189436-[B(tP50)]

-3.31798

-3.32923

icsd-162256-[Ga]

-3.27673

-3.27632

icsd-28540-[H2]

-3.22177

-3.22226

icsd-30101-[Wurtzite-ZnS(2H)]

-3.16224

-3.15997

icsd-88815-[Graphite(oS16)]

-3.16224

-3.15998

icsd-188336-[(Ca8)xCa2]

-3.16223

-3.15997

icsd-109028-[Bi(I4/mcm)]

-3.1004

-3.10267

icsd-653045-[Se(gamma)]

-3.06948

-3.06925

icsd-182732-[BN(P1)]

-3.06947

-3.06822

icsd-193439-[Graphite(2H)]

-3.06352

-3.06602

icsd-31170-[C(P63mc)]

-3.06352

-3.06602

icsd-62747-[B(hR12)]

-3.0442

-3.04534

icsd-88820-[Si(HP)]

-2.65023

-2.64111

icsd-167204-[Ge(hP8)]

-2.01898

-2.00991

icsd-41979-[Diamond-C(cF8)]

-1.96985

-1.96716

icsd-181908-[Si(I4/mmm)]

-1.94187

-1.94573

icsd-185973-[C3N2]

-1.64699

-1.67249

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.7828

2.8349

2.8349

2.8349

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.4528

4.4765

4.4765

2.4179

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.7828

2.8349

2.8349

2.8349

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

105.692

2.4864

2.4864

19.7404

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

92.9225

2.3259

4.8614

8.218

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.4248

5.0321

5.0321

5.0321

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

46.9529

3.6076

3.6076

3.6076

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.7828

2.8349

2.8349

2.8349

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.7828

2.8349

2.8349

2.8349

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

489.4

151.3

151.3

0.0

0.0

0.0

151.3

489.4

151.3

0.0

0.0

0.0

151.3

151.3

489.4

0.0

0.0

0.0

0.0

0.0

0.0

79.1

0.0

0.0

0.0

0.0

0.0

0.0

79.1

0.0

0.0

0.0

0.0

0.0

0.0

79.1
Elastic constants [Sn]

1

2

3

4

5

6

367.0

133.2

176.6

0.0

0.0

0.0

133.2

367.0

176.6

0.0

0.0

0.0

176.6

176.6

297.5

0.0

0.0

0.0

0.0

0.0

0.0

45.1

0.0

0.0

0.0

0.0

0.0

0.0

45.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

401.6

180.6

209.9

0.0

0.0

0.0

180.6

401.6

209.9

0.0

41.7

0.0

209.9

209.9

372.3

0.0

0.0

0.0

0.0

0.0

0.0

139.6

0.0

41.7

0.0

41.7

0.0

0.0

139.5

0.0

0.0

0.0

0.0

41.7

0.0

109.7
Elastic constants [Sm]

1

2

3

4

5

6

129.9

347.4

145.6

8.4

0.0

0.0

347.4

129.9

145.6

0.0

0.0

0.0

145.6

145.6

266.6

0.0

0.0

0.0

8.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

8.6

0.0

0.0

0.0

0.0

8.6

0.0
Elastic constants [La]

1

2

3

4

5

6

461.2

170.5

225.7

0.0

0.0

0.0

170.5

334.6

195.0

0.0

0.0

0.0

225.7

195.0

327.0

0.0

0.0

0.0

0.0

0.0

0.0

71.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [diamond]

1

2

3

4

5

6

43.2

110.9

110.9

0.0

0.0

0.0

110.9

43.2

110.9

0.0

0.0

0.0

110.9

110.9

43.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [fcc]

1

2

3

4

5

6

111.3

327.3

327.3

0.0

0.0

0.0

327.3

111.3

327.3

0.0

0.0

0.0

327.3

327.3

111.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [bcc]

1

2

3

4

5

6

489.4

151.3

151.3

0.0

0.0

0.0

151.3

489.4

151.3

0.0

0.0

0.0

151.3

151.3

489.4

0.0

0.0

0.0

0.0

0.0

0.0

79.1

0.0

0.0

0.0

0.0

0.0

0.0

79.1

0.0

0.0

0.0

0.0

0.0

0.0

79.1
Elastic constants [hcp]

1

2

3

4

5

6

489.4

151.3

151.3

0.0

0.0

0.0

151.3

401.6

239.2

0.0

0.0

0.0

151.3

239.2

401.6

0.0

0.0

0.0

0.0

0.0

0.0

169.9

0.0

0.0

0.0

0.0

0.0

0.0

80.5

0.0

0.0

0.0

0.0

0.0

0.0

80.5